N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan

C27H34N4O5 — CID 16007169

IUPAC(2S)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
SMILESC1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
InChIInChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24-/m0/s1
InChIKeyJXNGDSIPMBNTNL-HJOGWXRNSA-N
MW494.60 g/mol
LogP-2.40
Rot. Bonds15

About N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan

N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan (PubChem CID 16007169) has the molecular formula C27H34N4O5 and a molecular weight of 494.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound NameN~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan
PubChem CID16007169
Molecular FormulaC27H34N4O5
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name(2S)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
SMILESC1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
InChIInChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24-/m0/s1
InChIKeyJXNGDSIPMBNTNL-HJOGWXRNSA-N
XLogP-2.40
TPSA158.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity714

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan?
The IUPAC name of N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan (CID 16007169) is (2S)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan?
The canonical SMILES for N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan is C1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O.
What is the InChIKey of N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan?
The InChIKey is JXNGDSIPMBNTNL-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24-/m0/s1.
What are the key properties of N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan?
N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan has a molecular weight of 494.60 g/mol, XLogP of -2.40, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan is sourced from PubChem (CID 16007169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).