4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid

C39H59N7O6 — CID 138642587

IUPAC4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C39H59N7O6/c1-27(2)23-32(35(48)44-31(17-11-6-12-20-40)37(50)46-21-18-39(41,19-22-46)38(51)52)45-36(49)33(24-29-13-7-4-8-14-29)43-34(47)26-42-25-28(3)30-15-9-5-10-16-30/h4-5,7-10,13-16,27-28,31-33,42H,6,11-12,17-26,40-41H2,1-3H3,(H,43,47)(H,44,48)(H,45,49)(H,51,52)/t28-,31+,32+,33+/m0/s1
InChIKeyFIZXAMIXMLIQSP-YQSRRWBDSA-N
MW721.94 g/mol
LogP2.05
Rot. Bonds21

About 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid (PubChem CID 138642587) has the molecular formula C39H59N7O6 and a molecular weight of 721.94 g/mol. Its IUPAC name is 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid
PubChem CID138642587
Molecular FormulaC39H59N7O6
Molecular Weight721.94 g/mol
Exact Mass721.45
IUPAC Name4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C39H59N7O6/c1-27(2)23-32(35(48)44-31(17-11-6-12-20-40)37(50)46-21-18-39(41,19-22-46)38(51)52)45-36(49)33(24-29-13-7-4-8-14-29)43-34(47)26-42-25-28(3)30-15-9-5-10-16-30/h4-5,7-10,13-16,27-28,31-33,42H,6,11-12,17-26,40-41H2,1-3H3,(H,43,47)(H,44,48)(H,45,49)(H,51,52)/t28-,31+,32+,33+/m0/s1
InChIKeyFIZXAMIXMLIQSP-YQSRRWBDSA-N
XLogP2.05
TPSA208.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 52.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 138528514
4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid
CID 175022278
4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylbutylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 172703274
4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carboxymethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 139367190
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
4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(2-aminoethylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 153472176
4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 59297514
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
4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 175344052
4-amino-1-[(2R)-6-amino-2-[[(2R,4R,6R)-6-(2-aminoethylamino)-4-benzyl-2-(2-methylpropyl)-3,5-dioxo-7-phenylheptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 139367134
4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid
CID 139367147
4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid
CID 138642170

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid (CID 138642587) is 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCC(N)(C(=O)O)CC1.
What is the InChIKey of 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid?
The InChIKey is FIZXAMIXMLIQSP-YQSRRWBDSA-N. The full InChI is InChI=1S/C39H59N7O6/c1-27(2)23-32(35(48)44-31(17-11-6-12-20-40)37(50)46-21-18-39(41,19-22-46)38(51)52)45-36(49)33(24-29-13-7-4-8-14-29)43-34(47)26-42-25-28(3)30-15-9-5-10-16-30/h4-5,7-10,13-16,27-28,31-33,42H,6,11-12,17-26,40-41H2,1-3H3,(H,43,47)(H,44,48)(H,45,49)(H,51,52)/t28-,31+,32+,33+/m0/s1.
What are the key properties of 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid?
4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid has a molecular weight of 721.94 g/mol, XLogP of 2.05, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 138642587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).