N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

C21H28N6O4 — CID 162466359

About N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 162466359) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
• PubChem CID: 162466359
• Molecular Formula: C21H28N6O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.22
• IUPAC Name: N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](CN=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C21H28N6O4/c1-12(2)9-17(27-21(30)18-25-15-5-3-4-6-16(15)26-18)20(29)24-14(11-23-31)10-13-7-8-22-19(13)28/h3-6,12-14,17H,7-11H2,1-2H3,(H,22,28)(H,24,29)(H,25,26)(H,27,30)/t13-,14-,17-/m0/s1
• InChIKey: FDJJIVZVEOTMAM-ZQIUZPCESA-N
• XLogP: 1.48
• TPSA: 145.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (CID 162466359) is N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](CN=O)C[C@@H]1CCNC1=O.

What is the InChIKey of N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The InChIKey is FDJJIVZVEOTMAM-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H28N6O4/c1-12(2)9-17(27-21(30)18-25-15-5-3-4-6-16(15)26-18)20(29)24-14(11-23-31)10-13-7-8-22-19(13)28/h3-6,12-14,17H,7-11H2,1-2H3,(H,22,28)(H,24,29)(H,25,26)(H,27,30)/t13-,14-,17-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 162466359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).