2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

C27H30N6O5 — CID 71613102

IUPAC2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1)C(N)=O
InChIInChI=1S/C27H30N6O5/c28-11-5-4-8-20(24(29)34)32-26(36)23(14-17-6-2-1-3-7-17)33-25(35)18-9-12-30-21(15-18)22-16-19(27(37)38)10-13-31-22/h1-3,6-7,9-10,12-13,15-16,20,23H,4-5,8,11,14,28H2,(H2,29,34)(H,32,36)(H,33,35)(H,37,38)/t20-,23-/m0/s1
InChIKeyXKWBLNQBQRZQJX-REWPJTCUSA-N
MW518.57 g/mol
LogP1.28
Rot. Bonds13

About 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 71613102) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID71613102
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1)C(N)=O
InChIInChI=1S/C27H30N6O5/c28-11-5-4-8-20(24(29)34)32-26(36)23(14-17-6-2-1-3-7-17)33-25(35)18-9-12-30-21(15-18)22-16-19(27(37)38)10-13-31-22/h1-3,6-7,9-10,12-13,15-16,20,23H,4-5,8,11,14,28H2,(H2,29,34)(H,32,36)(H,33,35)(H,37,38)/t20-,23-/m0/s1
InChIKeyXKWBLNQBQRZQJX-REWPJTCUSA-N
XLogP1.28
TPSA190.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 71613102) is 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1)C(N)=O.
What is the InChIKey of 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is XKWBLNQBQRZQJX-REWPJTCUSA-N. The full InChI is InChI=1S/C27H30N6O5/c28-11-5-4-8-20(24(29)34)32-26(36)23(14-17-6-2-1-3-7-17)33-25(35)18-9-12-30-21(15-18)22-16-19(27(37)38)10-13-31-22/h1-3,6-7,9-10,12-13,15-16,20,23H,4-5,8,11,14,28H2,(H2,29,34)(H,32,36)(H,33,35)(H,37,38)/t20-,23-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 1.28, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 71613102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).