4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

C38H57N7O6 — CID 162660885

IUPAC4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C38H57N7O6/c1-26(2)24-31(34(47)42-30(16-10-11-20-39)36(49)45-22-18-38(40,19-23-45)37(50)51)44-35(48)32(25-29-14-8-5-9-15-29)43-33(46)27(3)41-21-17-28-12-6-4-7-13-28/h4-9,12-15,26-27,30-32,41H,10-11,16-25,39-40H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)(H,50,51)/t27-,30-,31-,32-/m1/s1
InChIKeyBXTZKXIVCPXSJS-NAAWPRQVSA-N
MW707.92 g/mol
LogP1.48
Rot. Bonds20

About 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 162660885) has the molecular formula C38H57N7O6 and a molecular weight of 707.92 g/mol. Its IUPAC name is 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
PubChem CID162660885
Molecular FormulaC38H57N7O6
Molecular Weight707.92 g/mol
Exact Mass707.44
IUPAC Name4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C38H57N7O6/c1-26(2)24-31(34(47)42-30(16-10-11-20-39)36(49)45-22-18-38(40,19-23-45)37(50)51)44-35(48)32(25-29-14-8-5-9-15-29)43-33(46)27(3)41-21-17-28-12-6-4-7-13-28/h4-9,12-15,26-27,30-32,41H,10-11,16-25,39-40H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)(H,50,51)/t27-,30-,31-,32-/m1/s1
InChIKeyBXTZKXIVCPXSJS-NAAWPRQVSA-N
XLogP1.48
TPSA208.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 51.48
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)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 162660885) is 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1.
What is the InChIKey of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
The InChIKey is BXTZKXIVCPXSJS-NAAWPRQVSA-N. The full InChI is InChI=1S/C38H57N7O6/c1-26(2)24-31(34(47)42-30(16-10-11-20-39)36(49)45-22-18-38(40,19-23-45)37(50)51)44-35(48)32(25-29-14-8-5-9-15-29)43-33(46)27(3)41-21-17-28-12-6-4-7-13-28/h4-9,12-15,26-27,30-32,41H,10-11,16-25,39-40H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)(H,50,51)/t27-,30-,31-,32-/m1/s1.
What are the key properties of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?
4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 707.92 g/mol, XLogP of 1.48, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[(2R)-2-(2-phenylethylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162660885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).