3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid

C38H37N5O13S — CID 148906955

About 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid

3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 148906955) has the molecular formula C38H37N5O13S and a molecular weight of 803.80 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 148906955
• Molecular Formula: C38H37N5O13S
• Molecular Weight: 803.80 g/mol
• Exact Mass: 803.21
• IUPAC Name: 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
• SMILES: C[C@@H](O)C1CC(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)O)c4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C38H37N5O13S/c1-20-32-29(21(2)44)16-31(45)41(32)33(37(49)55-18-22-6-10-26(11-7-22)42(51)52)34(20)57-28-15-30(35(46)39-25-5-3-4-24(14-25)36(47)48)40(17-28)38(50)56-19-23-8-12-27(13-9-23)43(53)54/h3-14,20-21,28-30,32,44H,15-19H2,1-2H3,(H,39,46)(H,47,48)/t20-,21-,28+,29?,30+,32-/m1/s1
• InChIKey: PHWLVEHWEBVYPO-BHTCQBRASA-N
• XLogP: 4.86
• TPSA: 249.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.80
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 148906955) is 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid is C[C@@H](O)C1CC(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)O)c4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The InChIKey is PHWLVEHWEBVYPO-BHTCQBRASA-N. The full InChI is InChI=1S/C38H37N5O13S/c1-20-32-29(21(2)44)16-31(45)41(32)33(37(49)55-18-22-6-10-26(11-7-22)42(51)52)34(20)57-28-15-30(35(46)39-25-5-3-4-24(14-25)36(47)48)40(17-28)38(50)56-19-23-8-12-27(13-9-23)43(53)54/h3-14,20-21,28-30,32,44H,15-19H2,1-2H3,(H,39,46)(H,47,48)/t20-,21-,28+,29?,30+,32-/m1/s1.

What are the key properties of 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?

3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 803.80 g/mol, XLogP of 4.86, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4S)-4-[[(1R,8S)-7-[(1R)-1-hydroxyethyl]-1-methyl-3-[(4-nitrophenyl)methoxycarbonyl]-5-oxo-1,6,7,8-tetrahydropyrrolizin-2-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 148906955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).