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

C46H65N9O9 — CID 6604964

IUPAC(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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]1CNCC[C@H]1N
InChIInChI=1S/C46H65N9O9/c1-27(2)39(55-41(57)20-31(18-28-8-4-3-5-9-28)52-45(63)34-25-48-16-14-36(34)47)23-42(58)54-38-15-17-49-26-35(38)46(64)53-32(19-29-24-50-37-11-7-6-10-33(29)37)21-40(56)51-30(22-44(61)62)12-13-43(59)60/h3-11,24,27,30-32,34-36,38-39,48-50H,12-23,25-26,47H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t30-,31-,32-,34+,35+,36+,38+,39+/m0/s1
InChIKeyRDEDRUOPYVQKGE-TXFATKITSA-N
MW888.08 g/mol
LogP1.09
Rot. Bonds23

About (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (PubChem CID 6604964) has the molecular formula C46H65N9O9 and a molecular weight of 888.08 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-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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
PubChem CID6604964
Molecular FormulaC46H65N9O9
Molecular Weight888.08 g/mol
Exact Mass887.49
IUPAC Name(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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]1CNCC[C@H]1N
InChIInChI=1S/C46H65N9O9/c1-27(2)39(55-41(57)20-31(18-28-8-4-3-5-9-28)52-45(63)34-25-48-16-14-36(34)47)23-42(58)54-38-15-17-49-26-35(38)46(64)53-32(19-29-24-50-37-11-7-6-10-33(29)37)21-40(56)51-30(22-44(61)62)12-13-43(59)60/h3-11,24,27,30-32,34-36,38-39,48-50H,12-23,25-26,47H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t30-,31-,32-,34+,35+,36+,38+,39+/m0/s1
InChIKeyRDEDRUOPYVQKGE-TXFATKITSA-N
XLogP1.09
TPSA285.97 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.08
LogP ≤ 51.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (CID 6604964) is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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]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-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The InChIKey is RDEDRUOPYVQKGE-TXFATKITSA-N. The full InChI is InChI=1S/C46H65N9O9/c1-27(2)39(55-41(57)20-31(18-28-8-4-3-5-9-28)52-45(63)34-25-48-16-14-36(34)47)23-42(58)54-38-15-17-49-26-35(38)46(64)53-32(19-29-24-50-37-11-7-6-10-33(29)37)21-40(56)51-30(22-44(61)62)12-13-43(59)60/h3-11,24,27,30-32,34-36,38-39,48-50H,12-23,25-26,47H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t30-,31-,32-,34+,35+,36+,38+,39+/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-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-[[(3R,4R)-4-aminopiperidine-3-carbonyl]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 888.08 g/mol, XLogP of 1.09, 23 rotatable bonds, 11 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-phenylbutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 6604964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).