(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid

C21H25N5O4 — CID 25155209

IUPAC(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCNC1=NCCN1)C(=O)O)c1cccn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H25N5O4/c27-18(25-17(20(29)30)9-4-10-22-21-23-11-12-24-21)16-8-5-13-26(19(16)28)14-15-6-2-1-3-7-15/h1-3,5-8,13,17H,4,9-12,14H2,(H,25,27)(H,29,30)(H2,22,23,24)/t17-/m0/s1
InChIKeyNTNXPKMGZXWROA-KRWDZBQOSA-N
MW411.46 g/mol
LogP0.41
Rot. Bonds9

About (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid

(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid (PubChem CID 25155209) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
PubChem CID25155209
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCNC1=NCCN1)C(=O)O)c1cccn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H25N5O4/c27-18(25-17(20(29)30)9-4-10-22-21-23-11-12-24-21)16-8-5-13-26(19(16)28)14-15-6-2-1-3-7-15/h1-3,5-8,13,17H,4,9-12,14H2,(H,25,27)(H,29,30)(H2,22,23,24)/t17-/m0/s1
InChIKeyNTNXPKMGZXWROA-KRWDZBQOSA-N
XLogP0.41
TPSA124.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.41
H-Bond Donors ≤ 54
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 (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid?
The IUPAC name of (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid (CID 25155209) is (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid is O=C(N[C@@H](CCCNC1=NCCN1)C(=O)O)c1cccn(Cc2ccccc2)c1=O.
What is the InChIKey of (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid?
The InChIKey is NTNXPKMGZXWROA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O4/c27-18(25-17(20(29)30)9-4-10-22-21-23-11-12-24-21)16-8-5-13-26(19(16)28)14-15-6-2-1-3-7-15/h1-3,5-8,13,17H,4,9-12,14H2,(H,25,27)(H,29,30)(H2,22,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid?
(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid has a molecular weight of 411.46 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid is sourced from PubChem (CID 25155209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).