ISDA: 9T5F

A1JTV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JTV

IUPAC Name: (2~{S})-3,3-dimethyl-~{N}-[(3~{S},6~{S},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@H](C[C@@H]2CCNC2=O)NC(=O)CCc2cccc(c2)CCCCCCN1

InChI: InChI=1S/C23H33N3O3/c27-21-10-9-18-8-5-7-17(14-18)6-3-1-2-4-12-24-22(28)16-20(26-21)15-19-11-13-25-23(19)29/h5,7-8,14,19-20H,1-4,6,9-13,15-16H2,(H,24,28)(H,25,29)(H,26,27)/t19-,20-/m0/s1

InChI Key: ZEXYJWMXTLMQQC-PMACEKPBSA-N

Physiochemical Descriptor:

Formula: C31 H44 F3 N5 O6

Molecular weight: 639.706

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 6

Rotatable Bonds: 6

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-3,3-dimethyl-~{N}-[(3~{S},6~{S},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H44F3N5O6/c1-30(2,3)24(39-29(45)31(32,33)34)28(44)38-22-16-19-11-8-10-18(15-19)9-6-4-5-7-13-35-27(43)23(40)21(37-26(22)42)17-20-12-14-36-25(20)41/h8,10-11,15,20-24,40H,4-7,9,12-14,16-17H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)(H,38,44)(H,39,45)/t20-,21-,22-,23+,24+/m0/s1
InChIKey	InChI	1.06	MIMWTYDWZWDXBX-ZROJVYTPSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@H]1Cc2cccc(CCCCCCNC(=O)[C@H](O)[C@H](C[C@@H]3CCNC3=O)NC1=O)c2
SMILES	CACTVS	3.385	CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH]1Cc2cccc(CCCCCCNC(=O)[CH](O)[CH](C[CH]3CCNC3=O)NC1=O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)CCCCCCNC(=O)[C@@H]([C@@H](NC1=O)C[C@@H]3CCNC3=O)O)NC(=O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)C(C(=O)NC1Cc2cccc(c2)CCCCCCNC(=O)C(C(NC1=O)CC3CCNC3=O)O)NC(=O)C(F)(F)F

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