ISDA: 9CT7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AZV

IUPAC Name: (2R)-2-cyclopentyl-N-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-2-(N-methylacetamido)acetamide (non-preferred name)

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CC1CCCC1)N[C@H]1Cc2cccc(c2)-c2ccc3[nH]c(-c4cccnc4)c(c3c2)CCCOC(=O)[C@@H]2CCCN(N2)C1=O

InChI: InChI=1S/C37H41N5O4/c43-34(21-24-7-1-2-8-24)39-33-20-25-9-3-10-26(19-25)27-14-15-31-30(22-27)29(35(40-31)28-11-4-16-38-23-28)12-6-18-46-37(45)32-13-5-17-42(41-32)36(33)44/h3-4,9-11,14-16,19,22-24,32-33,40-41H,1-2,5-8,12-13,17-18,20-21H2,(H,39,43)/t32-,33-/m0/s1

InChI Key: CZNZJOFDVGYYLV-LQJZCPKCSA-N

Physiochemical Descriptor:

Formula: C47 H60 N6 O7

Molecular weight: 821.015

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 16

Heavy Atoms: 60

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R)-2-cyclopentyl-N-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-2-(N-methylacetamido)acetamide (non-preferred name)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N(C)C(C1CCCC1)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC
InChI	InChI	1.06	InChI=1S/C47H60N6O7/c1-8-52-40-18-17-32-25-36(40)37(43(52)35-15-11-19-48-41(35)28(2)59-7)26-47(4,5)27-60-46(58)38-16-12-20-53(50-38)45(57)39(23-30-21-33(32)24-34(55)22-30)49-44(56)42(51(6)29(3)54)31-13-9-10-14-31/h11,15,17-19,21-22,24-25,28,31,38-39,42,50,55H,8-10,12-14,16,20,23,26-27H2,1-7H3,(H,49,56)/t28-,38+,39?,42?/m1/s1
InChIKey	InChI	1.06	MKRNLNKKKZHBNP-FNQLVOKESA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C6CCCC6)N(C)C(C)=O)c1c7cccnc7[C@H](C)OC
SMILES	CACTVS	3.385	CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH](C6CCCC6)N(C)C(C)=O)c1c7cccnc7[CH](C)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cc3cc(c6)O)NC(=O)[C@H](C7CCCC7)N(C)C(=O)C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cc3cc(c6)O)NC(=O)C(C7CCCC7)N(C)C(=O)C)(C)C

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