ISDA: 8QVU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WYL

IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc(-c2cncs2)cc1)[C@@H]1CCCN1C(=O)Cn1cc(OCCCCN2CCCN(c3nccc(-c4noc(C5CCCc6sccc65)n4)n3)CC2)nn1

InChI: InChI=1S/C42H48N12O4S2/c55-38(54-19-4-7-34(54)40(56)45-24-29-9-11-30(12-10-29)36-25-43-28-60-36)27-53-26-37(48-50-53)57-22-2-1-16-51-17-5-18-52(21-20-51)42-44-15-13-33(46-42)39-47-41(58-49-39)32-6-3-8-35-31(32)14-23-59-35/h9-15,23,25-26,28,32,34H,1-8,16-22,24,27H2,(H,45,56)/t32-,34-/m0/s1

InChI Key: DUUNGGPYVKYFSU-TWJUONSBSA-N

Physiochemical Descriptor:

Formula: C50 H62 N14 O6 S2

Molecular weight: 1019.247

Hydrogen Bond Acceptor: 20

Hydrogen Bond Donor: 4

Rotatable Bonds: 25

Heavy Atoms: 72

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34+,37-,38-,42-,50-/m0/s1
InChIKey	InChI	1.06	DQRZNYPHOWVXPQ-YDUPODKQSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](n1cc(OCCCCN2CCCN([C@@H](C)C2)c3nccc(n3)c4noc(n4)[C@@]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8)c9scnc9C
SMILES	CACTVS	3.385	CC(C)[CH](n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(cc8)c9scnc9C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(scn1)c2ccc(cc2)[C@H](CO)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)n4cc(nn4)OCCCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c8c(c(s9)N)C#N)C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(scn1)c2ccc(cc2)C(CO)NC(=O)C3CC(CN3C(=O)C(C(C)C)n4cc(nn4)OCCCCN5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9c8c(c(s9)N)C#N)C)O

Chemical Database Mapping

Database	Reference ID
PubChem	169449364

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