tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C30H34Cl2N4O4 — CID 118003413

About tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118003413) has the molecular formula C30H34Cl2N4O4 and a molecular weight of 585.53 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 118003413
• Molecular Formula: C30H34Cl2N4O4
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.20
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: CN(Cc1ccc(Cl)nc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H34Cl2N4O4/c1-30(2,3)40-29(39)36-23(11-12-24(36)27(37)22-10-14-26(32)34-17-22)15-19-5-8-21(9-6-19)28(38)35(4)18-20-7-13-25(31)33-16-20/h5-10,13-14,16-17,23-24,27,37H,11-12,15,18H2,1-4H3/t23-,24+,27+/m0/s1
• InChIKey: ZPUOZFAKEULKGG-CLCZQPDDSA-N
• XLogP: 6.10
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 118003413) is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1ccc(Cl)nc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.

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

The InChIKey is ZPUOZFAKEULKGG-CLCZQPDDSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4/c1-30(2,3)40-29(39)36-23(11-12-24(36)27(37)22-10-14-26(32)34-17-22)15-19-5-8-21(9-6-19)28(38)35(4)18-20-7-13-25(31)33-16-20/h5-10,13-14,16-17,23-24,27,37H,11-12,15,18H2,1-4H3/t23-,24+,27+/m0/s1.

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

tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 585.53 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118003413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).