ISDA: 9Q33

A1CN1
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CN1

IUPAC Name: N-({(4R)-7-[(1S)-2-amino-1-(4-bromo-2-methylphenyl)-2-oxoethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl}methyl)-13-{4-[(3R)-2,6-dioxopiperidin-3-yl]anilino}tridecanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCCCCCCCCCCNc1ccc([C@H]2CCC(=O)NC2=O)cc1)NCc1cnc2n1CCN(Cc1ccccc1)C2

InChI: InChI=1S/C38H52N6O3/c45-36(41-27-33-26-40-35-29-43(24-25-44(33)35)28-30-14-10-9-11-15-30)16-12-7-5-3-1-2-4-6-8-13-23-39-32-19-17-31(18-20-32)34-21-22-37(46)42-38(34)47/h9-11,14-15,17-20,26,34,39H,1-8,12-13,16,21-25,27-29H2,(H,41,45)(H,42,46,47)/t34-/m1/s1

InChI Key: JTINBGGUCRFKHM-UUWRZZSWSA-N

Physiochemical Descriptor:

Formula: C40 H54 Br N7 O4

Molecular weight: 776.805

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 21

Heavy Atoms: 52

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-({(4R)-7-[(1S)-2-amino-1-(4-bromo-2-methylphenyl)-2-oxoethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl}methyl)-13-{4-[(3R)-2,6-dioxopiperidin-3-yl]anilino}tridecanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[7-[(1~{S})-2-azanyl-1-(4-bromanyl-2-methyl-phenyl)-2-oxidanylidene-ethyl]-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-3-yl]methyl]-13-[[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenyl]amino]tridecanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)CCC1c1ccc(cc1)NCCCCCCCCCCCCC(=O)NCc1cnc2CN(CCn12)C(c1ccc(Br)cc1C)C(N)=O
InChI	InChI	1.06	InChI=1S/C40H54BrN7O4/c1-28-24-30(41)15-18-33(28)38(39(42)51)47-22-23-48-32(25-44-35(48)27-47)26-45-36(49)12-10-8-6-4-2-3-5-7-9-11-21-43-31-16-13-29(14-17-31)34-19-20-37(50)46-40(34)52/h13-18,24-25,34,38,43H,2-12,19-23,26-27H2,1H3,(H2,42,51)(H,45,49)(H,46,50,52)/t34-,38+/m1/s1
InChIKey	InChI	1.06	YNCAMPIZKSNQNP-BYYXFNHRSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Br)ccc1[C@H](N2CCn3c(CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)[C@H]5CCC(=O)NC5=O)cnc3C2)C(N)=O
SMILES	CACTVS	3.385	Cc1cc(Br)ccc1[CH](N2CCn3c(CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)[CH]5CCC(=O)NC5=O)cnc3C2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccc1[C@@H](C(=O)N)N2CCn3c(cnc3C2)CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)[C@H]5CCC(=O)NC5=O)Br
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccc1C(C(=O)N)N2CCn3c(cnc3C2)CNC(=O)CCCCCCCCCCCCNc4ccc(cc4)C5CCC(=O)NC5=O)Br

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