(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C27H35ClN2O5 — CID 140858468

About (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140858468) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858468
• Molecular Formula: C27H35ClN2O5
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
• SMILES: COc1cc(Cl)ccc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)OC(C)C)[C@@H]1c1ccccc1
• InChI: InChI=1S/C27H35ClN2O5/c1-16(2)35-26(33)30-23(17-10-8-7-9-11-17)22(21(27(3,4)5)24(30)25(31)32)29-15-18-12-13-19(28)14-20(18)34-6/h7-14,16,21-24,29H,15H2,1-6H3,(H,31,32)/t21-,22-,23-,24-/m1/s1
• InChIKey: RMOARZOBTBERIR-MOUTVQLLSA-N
• XLogP: 5.52
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 140858468) is (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is COc1cc(Cl)ccc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)OC(C)C)[C@@H]1c1ccccc1.

What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The InChIKey is RMOARZOBTBERIR-MOUTVQLLSA-N. The full InChI is InChI=1S/C27H35ClN2O5/c1-16(2)35-26(33)30-23(17-10-8-7-9-11-17)22(21(27(3,4)5)24(30)25(31)32)29-15-18-12-13-19(28)14-20(18)34-6/h7-14,16,21-24,29H,15H2,1-6H3,(H,31,32)/t21-,22-,23-,24-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 503.04 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).