(2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide

C35H44N4O4 — CID 164533617

About (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide

(2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide (PubChem CID 164533617) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 164533617
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1[C@@H](c2ccc(C)o2)CC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C35H44N4O4/c1-23-19-22-30(43-23)28-20-21-29(34(41)37-31(25-13-7-4-8-14-25)26-15-9-5-10-16-26)39(28)35(42)32(27-17-11-6-12-18-27)38-33(40)24(2)36-3/h4-5,7-10,13-16,19,22,24,27-29,31-32,36H,6,11-12,17-18,20-21H2,1-3H3,(H,37,41)(H,38,40)/t24-,28+,29-,32-/m0/s1
• InChIKey: IYEUHEUHJHERAR-VYAKLJJZSA-N
• XLogP: 5.20
• TPSA: 103.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide (CID 164533617) is (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1[C@@H](c2ccc(C)o2)CC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is IYEUHEUHJHERAR-VYAKLJJZSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-23-19-22-30(43-23)28-20-21-29(34(41)37-31(25-13-7-4-8-14-25)26-15-9-5-10-16-26)39(28)35(42)32(27-17-11-6-12-18-27)38-33(40)24(2)36-3/h4-5,7-10,13-16,19,22,24,27-29,31-32,36H,6,11-12,17-18,20-21H2,1-3H3,(H,37,41)(H,38,40)/t24-,28+,29-,32-/m0/s1.

What are the key properties of (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide?

(2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 584.76 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164533617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).