N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide

C30H39N5O3 — CID 155179479

About N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide

N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide (PubChem CID 155179479) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide
• PubChem CID: 155179479
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)N[C@@H](CCC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@H](C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C30H39N5O3/c1-20(2)15-17-27(36)32-25(30(38)31-21(3)29-33-23-12-7-8-13-24(23)34-29)16-18-28(37)35-19-9-14-26(35)22-10-5-4-6-11-22/h4-8,10-13,20-21,25-26H,9,14-19H2,1-3H3,(H,31,38)(H,32,36)(H,33,34)/t21-,25+,26-/m1/s1
• InChIKey: RLSUGRRMHRTHSO-QGUKFAFCSA-N
• XLogP: 4.80
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide (CID 155179479) is N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](CCC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@H](C)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide?

The InChIKey is RLSUGRRMHRTHSO-QGUKFAFCSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-20(2)15-17-27(36)32-25(30(38)31-21(3)29-33-23-12-7-8-13-24(23)34-29)16-18-28(37)35-19-9-14-26(35)22-10-5-4-6-11-22/h4-8,10-13,20-21,25-26H,9,14-19H2,1-3H3,(H,31,38)(H,32,36)(H,33,34)/t21-,25+,26-/m1/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide?

N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide has a molecular weight of 517.67 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 155179479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).