N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide

C38H45N5O3 — CID 58756362

About N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide

N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide (PubChem CID 58756362) has the molecular formula C38H45N5O3 and a molecular weight of 619.81 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
• PubChem CID: 58756362
• Molecular Formula: C38H45N5O3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.35
• IUPAC Name: N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-n2cccc2)cc1
• InChI: InChI=1S/C38H45N5O3/c1-29(39-2)36(44)40-35(22-17-30-12-5-3-6-13-30)38(46)43-26-11-16-34(43)28-42(27-23-31-14-7-4-8-15-31)37(45)32-18-20-33(21-19-32)41-24-9-10-25-41/h3-10,12-15,18-21,24-25,29,34-35,39H,11,16-17,22-23,26-28H2,1-2H3,(H,40,44)/t29-,34-,35-/m0/s1
• InChIKey: IAFSJRHLDIDHCD-LCFCVFAESA-N
• XLogP: 4.88
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide?

The IUPAC name of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide (CID 58756362) is N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide.

What is the SMILES notation for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide?

The canonical SMILES for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide is CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-n2cccc2)cc1.

What is the InChIKey of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide?

The InChIKey is IAFSJRHLDIDHCD-LCFCVFAESA-N. The full InChI is InChI=1S/C38H45N5O3/c1-29(39-2)36(44)40-35(22-17-30-12-5-3-6-13-30)38(46)43-26-11-16-34(43)28-42(27-23-31-14-7-4-8-15-31)37(45)32-18-20-33(21-19-32)41-24-9-10-25-41/h3-10,12-15,18-21,24-25,29,34-35,39H,11,16-17,22-23,26-28H2,1-2H3,(H,40,44)/t29-,34-,35-/m0/s1.

What are the key properties of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide?

N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide has a molecular weight of 619.81 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 58756362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).