(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

C48H67N11O9 — CID 6604988

IUPAC(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESNCCC[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/C48H67N11O9/c49-15-5-6-30(55-42(60)21-32(57-47(67)36-26-51-16-13-38(36)50)18-28-24-53-39-9-3-1-7-34(28)39)20-44(62)59-41-14-17-52-27-37(41)48(68)58-33(19-29-25-54-40-10-4-2-8-35(29)40)22-43(61)56-31(23-46(65)66)11-12-45(63)64/h1-4,7-10,24-25,30-33,36-38,41,51-54H,5-6,11-23,26-27,49-50H2,(H,55,60)(H,56,61)(H,57,67)(H,58,68)(H,59,62)(H,63,64)(H,65,66)/t30-,31-,32-,33-,36+,37+,38+,41+/m0/s1
InChIKeyYYYQMTPUOXKJKG-OYFFVJDUSA-N
MW942.13 g/mol
LogP0.65
Rot. Bonds25

About (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (PubChem CID 6604988) has the molecular formula C48H67N11O9 and a molecular weight of 942.13 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]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-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
PubChem CID6604988
Molecular FormulaC48H67N11O9
Molecular Weight942.13 g/mol
Exact Mass941.51
IUPAC Name(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESNCCC[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/C48H67N11O9/c49-15-5-6-30(55-42(60)21-32(57-47(67)36-26-51-16-13-38(36)50)18-28-24-53-39-9-3-1-7-34(28)39)20-44(62)59-41-14-17-52-27-37(41)48(68)58-33(19-29-25-54-40-10-4-2-8-35(29)40)22-43(61)56-31(23-46(65)66)11-12-45(63)64/h1-4,7-10,24-25,30-33,36-38,41,51-54H,5-6,11-23,26-27,49-50H2,(H,55,60)(H,56,61)(H,57,67)(H,58,68)(H,59,62)(H,63,64)(H,65,66)/t30-,31-,32-,33-,36+,37+,38+,41+/m0/s1
InChIKeyYYYQMTPUOXKJKG-OYFFVJDUSA-N
XLogP0.65
TPSA327.78 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.13
LogP ≤ 50.65
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]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-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]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-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (CID 6604988) is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]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-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]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-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is NCCC[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-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The InChIKey is YYYQMTPUOXKJKG-OYFFVJDUSA-N. The full InChI is InChI=1S/C48H67N11O9/c49-15-5-6-30(55-42(60)21-32(57-47(67)36-26-51-16-13-38(36)50)18-28-24-53-39-9-3-1-7-34(28)39)20-44(62)59-41-14-17-52-27-37(41)48(68)58-33(19-29-25-54-40-10-4-2-8-35(29)40)22-43(61)56-31(23-46(65)66)11-12-45(63)64/h1-4,7-10,24-25,30-33,36-38,41,51-54H,5-6,11-23,26-27,49-50H2,(H,55,60)(H,56,61)(H,57,67)(H,58,68)(H,59,62)(H,63,64)(H,65,66)/t30-,31-,32-,33-,36+,37+,38+,41+/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid has a molecular weight of 942.13 g/mol, XLogP of 0.65, 25 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 6604988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).