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

C47H66N8O9 — CID 6604975

IUPAC(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCNC[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](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C47H66N8O9/c1-28(2)40(55-42(57)22-32(20-29-10-4-3-5-11-29)52-46(63)35-13-6-8-14-37(35)48)25-43(58)54-39-18-19-49-27-36(39)47(64)53-33(21-30-26-50-38-15-9-7-12-34(30)38)23-41(56)51-31(24-45(61)62)16-17-44(59)60/h3-5,7,9-12,15,26,28,31-33,35-37,39-40,49-50H,6,8,13-14,16-25,27,48H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t31-,32-,33-,35+,36+,37+,39+,40+/m0/s1
InChIKeyQEUWLIIYGJZYII-JACYYATLSA-N
MW887.09 g/mol
LogP2.67
Rot. Bonds23

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

(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (PubChem CID 6604975) has the molecular formula C47H66N8O9 and a molecular weight of 887.09 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
PubChem CID6604975
Molecular FormulaC47H66N8O9
Molecular Weight887.09 g/mol
Exact Mass886.50
IUPAC Name(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCNC[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](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C47H66N8O9/c1-28(2)40(55-42(57)22-32(20-29-10-4-3-5-11-29)52-46(63)35-13-6-8-14-37(35)48)25-43(58)54-39-18-19-49-27-36(39)47(64)53-33(21-30-26-50-38-15-9-7-12-34(30)38)23-41(56)51-31(24-45(61)62)16-17-44(59)60/h3-5,7,9-12,15,26,28,31-33,35-37,39-40,49-50H,6,8,13-14,16-25,27,48H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t31-,32-,33-,35+,36+,37+,39+,40+/m0/s1
InChIKeyQEUWLIIYGJZYII-JACYYATLSA-N
XLogP2.67
TPSA273.94 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.09
LogP ≤ 52.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]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-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The IUPAC name of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (CID 6604975) is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[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](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N.
What is the InChIKey of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The InChIKey is QEUWLIIYGJZYII-JACYYATLSA-N. The full InChI is InChI=1S/C47H66N8O9/c1-28(2)40(55-42(57)22-32(20-29-10-4-3-5-11-29)52-46(63)35-13-6-8-14-37(35)48)25-43(58)54-39-18-19-49-27-36(39)47(64)53-33(21-30-26-50-38-15-9-7-12-34(30)38)23-41(56)51-31(24-45(61)62)16-17-44(59)60/h3-5,7,9-12,15,26,28,31-33,35-37,39-40,49-50H,6,8,13-14,16-25,27,48H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t31-,32-,33-,35+,36+,37+,39+,40+/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid has a molecular weight of 887.09 g/mol, XLogP of 2.67, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 6604975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).