(2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C33H48N4O5 — CID 140857964

About (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140857964) has the molecular formula C33H48N4O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
• PubChem CID: 140857964
• Molecular Formula: C33H48N4O5
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.36
• IUPAC Name: (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1N1CCC1
• InChI: InChI=1S/C33H48N4O5/c1-20(2)42-31(40)37-27(23-12-10-15-34-29(23)36-16-11-17-36)26(25(33(6,7)8)28(37)30(38)39)35-19-21-18-22(32(3,4)5)13-14-24(21)41-9/h10,12-15,18,20,25-28,35H,11,16-17,19H2,1-9H3,(H,38,39)/t25-,26-,27-,28-/m0/s1
• InChIKey: RJZAGXPUNRUKDC-LJWNLINESA-N
• XLogP: 5.77
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 140857964) is (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1cccnc1N1CCC1.

What is the InChIKey of (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The InChIKey is RJZAGXPUNRUKDC-LJWNLINESA-N. The full InChI is InChI=1S/C33H48N4O5/c1-20(2)42-31(40)37-27(23-12-10-15-34-29(23)36-16-11-17-36)26(25(33(6,7)8)28(37)30(38)39)35-19-21-18-22(32(3,4)5)13-14-24(21)41-9/h10,12-15,18,20,25-28,35H,11,16-17,19H2,1-9H3,(H,38,39)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 580.77 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).