ISDA: 9RKZ

A1JHK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHK

IUPAC Name: ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S},3~{R},4~{S})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]hexanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1

InChI: InChI=1S/C30H30N4O2/c35-29(15-14-22-19-32-26-12-6-4-10-24(22)26)34-28(18-23-20-33-27-13-7-5-11-25(23)27)30(36)31-17-16-21-8-2-1-3-9-21/h1-13,19-20,28,32-33H,14-18H2,(H,31,36)(H,34,35)/t28-/m0/s1

InChI Key: CCEVOLKJAVPFOL-NDEPHWFRSA-N

Physiochemical Descriptor:

Formula: C40 H49 N5 O5

Molecular weight: 679.848

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 7

Rotatable Bonds: 22

Heavy Atoms: 50

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S},3~{R},4~{S})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C40H49N5O5/c1-3-4-6-19-37(47)43-35(21-28-23-41-32-17-11-9-15-30(28)32)39(49)45-36(22-29-24-42-33-18-12-10-16-31(29)33)40(50)44-34(38(48)26(2)25-46)20-27-13-7-5-8-14-27/h5,7-18,23-24,26,34-36,38,41-42,46,48H,3-4,6,19-22,25H2,1-2H3,(H,43,47)(H,44,50)(H,45,49)/t26-,34-,35-,36-,38+/m0/s1
InChIKey	InChI	1.06	WVKDMQWKNVYGDA-DHIBBKLRSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)[C@H](O)[C@@H](C)CO
SMILES	CACTVS	3.385	CCCCCC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](Cc5ccccc5)[CH](O)[CH](C)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)[C@@H]([C@@H](C)CO)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(C(C)CO)O

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