(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

C50H68N8O9 — CID 6604998

IUPAC(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C50H68N8O9/c1-29(2)43(58-45(60)24-34(55-49(66)37-13-3-7-15-39(37)51)22-31-28-53-41-17-9-5-12-36(31)41)26-46(61)57-42-18-10-6-14-38(42)50(67)56-33(21-30-27-52-40-16-8-4-11-35(30)40)23-44(59)54-32(25-48(64)65)19-20-47(62)63/h4-5,8-9,11-12,16-17,27-29,32-34,37-39,42-43,52-53H,3,6-7,10,13-15,18-26,51H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t32-,33-,34-,37+,38+,39+,42+,43+/m0/s1
InChIKeyRLFLIVKFQBETCR-MODQDVCYSA-N
MW925.14 g/mol
LogP4.73
Rot. Bonds23

About (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (PubChem CID 6604998) has the molecular formula C50H68N8O9 and a molecular weight of 925.14 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
PubChem CID6604998
Molecular FormulaC50H68N8O9
Molecular Weight925.14 g/mol
Exact Mass924.51
IUPAC Name(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C50H68N8O9/c1-29(2)43(58-45(60)24-34(55-49(66)37-13-3-7-15-39(37)51)22-31-28-53-41-17-9-5-12-36(31)41)26-46(61)57-42-18-10-6-14-38(42)50(67)56-33(21-30-27-52-40-16-8-4-11-35(30)40)23-44(59)54-32(25-48(64)65)19-20-47(62)63/h4-5,8-9,11-12,16-17,27-29,32-34,37-39,42-43,52-53H,3,6-7,10,13-15,18-26,51H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t32-,33-,34-,37+,38+,39+,42+,43+/m0/s1
InChIKeyRLFLIVKFQBETCR-MODQDVCYSA-N
XLogP4.73
TPSA277.70 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 54.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The IUPAC name of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (CID 6604998) is (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N.
What is the InChIKey of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The InChIKey is RLFLIVKFQBETCR-MODQDVCYSA-N. The full InChI is InChI=1S/C50H68N8O9/c1-29(2)43(58-45(60)24-34(55-49(66)37-13-3-7-15-39(37)51)22-31-28-53-41-17-9-5-12-36(31)41)26-46(61)57-42-18-10-6-14-38(42)50(67)56-33(21-30-27-52-40-16-8-4-11-35(30)40)23-44(59)54-32(25-48(64)65)19-20-47(62)63/h4-5,8-9,11-12,16-17,27-29,32-34,37-39,42-43,52-53H,3,6-7,10,13-15,18-26,51H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t32-,33-,34-,37+,38+,39+,42+,43+/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid has a molecular weight of 925.14 g/mol, XLogP of 4.73, 23 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 6604998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).