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

C48H66N10O9 — CID 6604987

IUPAC(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIInChI=1S/C48H66N10O9/c1-27(2)41(58-43(60)20-32(55-47(66)35-25-50-15-13-37(35)49)18-29-24-53-39-10-6-4-8-34(29)39)22-44(61)57-40-14-16-51-26-36(40)48(67)56-31(17-28-23-52-38-9-5-3-7-33(28)38)19-42(59)54-30(21-46(64)65)11-12-45(62)63/h3-10,23-24,27,30-32,35-37,40-41,50-53H,11-22,25-26,49H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t30-,31-,32-,35+,36+,37+,40+,41+/m0/s1
InChIKeyXEPLHHUIOWMLPW-CSICSPTHSA-N
MW927.12 g/mol
LogP1.57
Rot. Bonds23

About (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (PubChem CID 6604987) has the molecular formula C48H66N10O9 and a molecular weight of 927.12 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
PubChem CID6604987
Molecular FormulaC48H66N10O9
Molecular Weight927.12 g/mol
Exact Mass926.50
IUPAC Name(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIInChI=1S/C48H66N10O9/c1-27(2)41(58-43(60)20-32(55-47(66)35-25-50-15-13-37(35)49)18-29-24-53-39-10-6-4-8-34(29)39)22-44(61)57-40-14-16-51-26-36(40)48(67)56-31(17-28-23-52-38-9-5-3-7-33(28)38)19-42(59)54-30(21-46(64)65)11-12-45(62)63/h3-10,23-24,27,30-32,35-37,40-41,50-53H,11-22,25-26,49H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t30-,31-,32-,35+,36+,37+,40+,41+/m0/s1
InChIKeyXEPLHHUIOWMLPW-CSICSPTHSA-N
XLogP1.57
TPSA301.76 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.12
LogP ≤ 51.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (CID 6604987) is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N.
What is the InChIKey of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The InChIKey is XEPLHHUIOWMLPW-CSICSPTHSA-N. The full InChI is InChI=1S/C48H66N10O9/c1-27(2)41(58-43(60)20-32(55-47(66)35-25-50-15-13-37(35)49)18-29-24-53-39-10-6-4-8-34(29)39)22-44(61)57-40-14-16-51-26-36(40)48(67)56-31(17-28-23-52-38-9-5-3-7-33(28)38)19-42(59)54-30(21-46(64)65)11-12-45(62)63/h3-10,23-24,27,30-32,35-37,40-41,50-53H,11-22,25-26,49H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t30-,31-,32-,35+,36+,37+,40+,41+/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid has a molecular weight of 927.12 g/mol, XLogP of 1.57, 23 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 6604987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).