(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C30H46N2O4 — CID 140858134

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858134) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858134
• Molecular Formula: C30H46N2O4
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.35
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COC1(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)CCCCC1
• InChI: InChI=1S/C30H46N2O4/c1-29(2,3)23-24(31-20-30(36-4)18-12-7-13-19-30)25(21-14-8-5-9-15-21)32(26(23)28(34)35)27(33)22-16-10-6-11-17-22/h5,8-9,14-15,22-26,31H,6-7,10-13,16-20H2,1-4H3,(H,34,35)/t23-,24-,25-,26-/m0/s1
• InChIKey: ZUXISZRSJQZPNW-CQJMVLFOSA-N
• XLogP: 5.57
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858134) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COC1(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)CCCCC1.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is ZUXISZRSJQZPNW-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H46N2O4/c1-29(2,3)23-24(31-20-30(36-4)18-12-7-13-19-30)25(21-14-8-5-9-15-21)32(26(23)28(34)35)27(33)22-16-10-6-11-17-22/h5,8-9,14-15,22-26,31H,6-7,10-13,16-20H2,1-4H3,(H,34,35)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 498.71 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).