4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid

C37H49N7O6 — CID 155794853

IUPAC4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C37H49N7O6/c1-24(2)19-30(35(47)42-29(15-9-10-17-38)34(46)41-23-27-16-18-40-32(22-27)37(49)50)44-36(48)31(21-26-13-7-4-8-14-26)43-33(45)28(39)20-25-11-5-3-6-12-25/h3-8,11-14,16,18,22,24,28-31H,9-10,15,17,19-21,23,38-39H2,1-2H3,(H,41,46)(H,42,47)(H,43,45)(H,44,48)(H,49,50)/t28-,29-,30-,31-/m1/s1
InChIKeyFHNXWEFSOAOHFV-OMRVPHBLSA-N
MW687.84 g/mol
LogP1.84
Rot. Bonds20

About 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid

4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155794853) has the molecular formula C37H49N7O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID155794853
Molecular FormulaC37H49N7O6
Molecular Weight687.84 g/mol
Exact Mass687.37
IUPAC Name4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C37H49N7O6/c1-24(2)19-30(35(47)42-29(15-9-10-17-38)34(46)41-23-27-16-18-40-32(22-27)37(49)50)44-36(48)31(21-26-13-7-4-8-14-26)43-33(45)28(39)20-25-11-5-3-6-12-25/h3-8,11-14,16,18,22,24,28-31H,9-10,15,17,19-21,23,38-39H2,1-2H3,(H,41,46)(H,42,47)(H,43,45)(H,44,48)(H,49,50)/t28-,29-,30-,31-/m1/s1
InChIKeyFHNXWEFSOAOHFV-OMRVPHBLSA-N
XLogP1.84
TPSA218.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 51.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid (CID 155794853) is 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is FHNXWEFSOAOHFV-OMRVPHBLSA-N. The full InChI is InChI=1S/C37H49N7O6/c1-24(2)19-30(35(47)42-29(15-9-10-17-38)34(46)41-23-27-16-18-40-32(22-27)37(49)50)44-36(48)31(21-26-13-7-4-8-14-26)43-33(45)28(39)20-25-11-5-3-6-12-25/h3-8,11-14,16,18,22,24,28-31H,9-10,15,17,19-21,23,38-39H2,1-2H3,(H,41,46)(H,42,47)(H,43,45)(H,44,48)(H,49,50)/t28-,29-,30-,31-/m1/s1.
What are the key properties of 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid?
4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 687.84 g/mol, XLogP of 1.84, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155794853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).