tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C32H39ClN4O3 — CID 122489277

About tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 122489277) has the molecular formula C32H39ClN4O3 and a molecular weight of 563.14 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 122489277
• Molecular Formula: C32H39ClN4O3
• Molecular Weight: 563.14 g/mol
• Exact Mass: 562.27
• IUPAC Name: tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc([C@@H](C)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)N2C(=O)OC(C)(C)C)cnc1Cl
• InChI: InChI=1S/C32H39ClN4O3/c1-21-16-26(19-35-29(21)33)22(2)28-14-13-27(37(28)31(39)40-32(3,4)5)17-23-9-11-25(12-10-23)30(38)36(6)20-24-8-7-15-34-18-24/h7-12,15-16,18-19,22,27-28H,13-14,17,20H2,1-6H3/t22-,27+,28-/m1/s1
• InChIKey: HZGVIMZIDLZIMJ-KKVCJECGSA-N
• XLogP: 6.82
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.14
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 122489277) is tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is Cc1cc([C@@H](C)[C@H]2CC[C@@H](Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)N2C(=O)OC(C)(C)C)cnc1Cl.

What is the InChIKey of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is HZGVIMZIDLZIMJ-KKVCJECGSA-N. The full InChI is InChI=1S/C32H39ClN4O3/c1-21-16-26(19-35-29(21)33)22(2)28-14-13-27(37(28)31(39)40-32(3,4)5)17-23-9-11-25(12-10-23)30(38)36(6)20-24-8-7-15-34-18-24/h7-12,15-16,18-19,22,27-28H,13-14,17,20H2,1-6H3/t22-,27+,28-/m1/s1.

What are the key properties of tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 563.14 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122489277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).