4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid

C31H41N5O7 — CID 70045444

About 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid

4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid (PubChem CID 70045444) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid
• PubChem CID: 70045444
• Molecular Formula: C31H41N5O7
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.30
• IUPAC Name: 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid
• SMILES: CC(C)(C)N1CCC[C@H]1C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H41N5O7/c1-31(2,3)36-15-7-10-24(36)29(41)33-18-25(37)22(16-19-8-5-4-6-9-19)34-28(40)23(17-26(32)38)35-27(39)20-11-13-21(14-12-20)30(42)43/h4-6,8-9,11-14,22-25,37H,7,10,15-18H2,1-3H3,(H2,32,38)(H,33,41)(H,34,40)(H,35,39)(H,42,43)/t22-,23-,24-,25+/m0/s1
• InChIKey: WIYOHFBTQCJYNE-OJJQZRKESA-N
• XLogP: 0.83
• TPSA: 191.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid (CID 70045444) is 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid is CC(C)(C)N1CCC[C@H]1C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid?

The InChIKey is WIYOHFBTQCJYNE-OJJQZRKESA-N. The full InChI is InChI=1S/C31H41N5O7/c1-31(2,3)36-15-7-10-24(36)29(41)33-18-25(37)22(16-19-8-5-4-6-9-19)34-28(40)23(17-26(32)38)35-27(39)20-11-13-21(14-12-20)30(42)43/h4-6,8-9,11-14,22-25,37H,7,10,15-18H2,1-3H3,(H2,32,38)(H,33,41)(H,34,40)(H,35,39)(H,42,43)/t22-,23-,24-,25+/m0/s1.

What are the key properties of 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid?

4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 595.70 g/mol, XLogP of 0.83, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-4-amino-1-[[(2S,3R)-4-[[(2S)-1-tert-butylpyrrolidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 70045444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).