(4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate

C35H35N9O14S — CID 173254749

About (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 173254749) has the molecular formula C35H35N9O14S and a molecular weight of 837.78 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
• PubChem CID: 173254749
• Molecular Formula: C35H35N9O14S
• Molecular Weight: 837.78 g/mol
• Exact Mass: 837.20
• IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
• SMILES: [H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(C)=O)C1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C35H35N9O14S/c1-21(45)40(28-15-38(16-28)31(46)30-14-29(59)17-39(30)34(48)57-19-23-4-10-26(11-5-23)43(52)53)41(35(49)58-20-24-6-12-27(13-7-24)44(54)55)32(36)37-33(47)56-18-22-2-8-25(9-3-22)42(50)51/h2-13,28-30,59H,14-20H2,1H3,(H2,36,37,47)/t29-,30-/m0/s1
• InChIKey: JNZPANVSXMUTKH-KYJUHHDHSA-N
• XLogP: 3.89
• TPSA: 291.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.78
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 173254749) is (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate is [H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(C)=O)C1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?

The InChIKey is JNZPANVSXMUTKH-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H35N9O14S/c1-21(45)40(28-15-38(16-28)31(46)30-14-29(59)17-39(30)34(48)57-19-23-4-10-26(11-5-23)43(52)53)41(35(49)58-20-24-6-12-27(13-7-24)44(54)55)32(36)37-33(47)56-18-22-2-8-25(9-3-22)42(50)51/h2-13,28-30,59H,14-20H2,1H3,(H2,36,37,47)/t29-,30-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 837.78 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 173254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).