4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

C38H55N7O7 — CID 175675774

IUPAC4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
SMILESCC(=O)NC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C38H55N7O7/c1-25(2)22-31(34(48)41-30(16-10-11-19-39)36(50)45-20-17-38(18-21-45,37(51)52)44-26(3)46)43-35(49)32(24-28-14-8-5-9-15-28)42-33(47)29(40)23-27-12-6-4-7-13-27/h4-9,12-15,25,29-32H,10-11,16-24,39-40H2,1-3H3,(H,41,48)(H,42,47)(H,43,49)(H,44,46)(H,51,52)/t29-,30-,31-,32-/m1/s1
InChIKeyNHUJLBOILXRCMN-SEVDZJIVSA-N
MW721.90 g/mol
LogP1.01
Rot. Bonds19

About 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 175675774) has the molecular formula C38H55N7O7 and a molecular weight of 721.90 g/mol. Its IUPAC name is 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
PubChem CID175675774
Molecular FormulaC38H55N7O7
Molecular Weight721.90 g/mol
Exact Mass721.42
IUPAC Name4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
SMILESCC(=O)NC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C38H55N7O7/c1-25(2)22-31(34(48)41-30(16-10-11-19-39)36(50)45-20-17-38(18-21-45,37(51)52)44-26(3)46)43-35(49)32(24-28-14-8-5-9-15-28)42-33(47)29(40)23-27-12-6-4-7-13-27/h4-9,12-15,25,29-32H,10-11,16-24,39-40H2,1-3H3,(H,41,48)(H,42,47)(H,43,49)(H,44,46)(H,51,52)/t29-,30-,31-,32-/m1/s1
InChIKeyNHUJLBOILXRCMN-SEVDZJIVSA-N
XLogP1.01
TPSA226.05 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 51.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-(2,3-dihydroxypropylamino)piperidine-4-carboxylic acid
CID 139367100
N-[1-(2-acetyl-1,1,3,3-tetradeuterio-2,7-diazaspiro[3.5]nonan-7-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175490058
N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146586374
(2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 137433010
2-amino-7-[(2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 146637350
N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146586396
N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 153497911
1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]-4-aminopiperidine-4-carboxylic acid
CID 175675772
(2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 137433199
(3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid
CID 167439469
4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-N-methylpiperazine-1-carboxamide
CID 155783319
(2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 155783385

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 175675774) is 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is CC(=O)NC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1.
What is the InChIKey of 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
The InChIKey is NHUJLBOILXRCMN-SEVDZJIVSA-N. The full InChI is InChI=1S/C38H55N7O7/c1-25(2)22-31(34(48)41-30(16-10-11-19-39)36(50)45-20-17-38(18-21-45,37(51)52)44-26(3)46)43-35(49)32(24-28-14-8-5-9-15-28)42-33(47)29(40)23-27-12-6-4-7-13-27/h4-9,12-15,25,29-32H,10-11,16-24,39-40H2,1-3H3,(H,41,48)(H,42,47)(H,43,49)(H,44,46)(H,51,52)/t29-,30-,31-,32-/m1/s1.
What are the key properties of 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 721.90 g/mol, XLogP of 1.01, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175675774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).