N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

About N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 169306681) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
PubChem CID	169306681
Molecular Formula	C30H32N6O5
Molecular Weight	556.62 g/mol
Exact Mass	556.24
IUPAC Name	N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
SMILES	CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccc[nH]c1=O)C(=O)C(=O)NCc1ccccc1
InChI	InChI=1S/C30H32N6O5/c1-18(2)15-24(36-30(41)26-33-21-12-6-7-13-22(21)34-26)28(39)35-23(16-20-11-8-14-31-27(20)38)25(37)29(40)32-17-19-9-4-3-5-10-19/h3-14,18,23-24H,15-17H2,1-2H3,(H,31,38)(H,32,40)(H,33,34)(H,35,39)(H,36,41)/t23-,24-/m0/s1
InChIKey	GGUUCIHVWZHZTM-ZEQRLZLVSA-N
XLogP	2.01
TPSA	165.91 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (CID 169306681) is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccc[nH]c1=O)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The InChIKey is GGUUCIHVWZHZTM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-18(2)15-24(36-30(41)26-33-21-12-6-7-13-22(21)34-26)28(39)35-23(16-20-11-8-14-31-27(20)38)25(37)29(40)32-17-19-9-4-3-5-10-19/h3-14,18,23-24H,15-17H2,1-2H3,(H,31,38)(H,32,40)(H,33,34)(H,35,39)(H,36,41)/t23-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 2.01, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 169306681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).