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

C37H39N9O14S — CID 173254424

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

(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 173254424) has the molecular formula C37H39N9O14S and a molecular weight of 865.83 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
• PubChem CID: 173254424
• Molecular Formula: C37H39N9O14S
• Molecular Weight: 865.83 g/mol
• Exact Mass: 865.23
• IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
• SMILES: [H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(CC(=O)N(C)[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C37H39N9O14S/c1-40(29-14-15-41(17-29)33(48)31-16-30(61)18-42(31)36(50)59-21-24-4-10-27(11-5-24)45(54)55)32(47)19-43(37(51)60-22-25-6-12-28(13-7-25)46(56)57)34(38)39-35(49)58-20-23-2-8-26(9-3-23)44(52)53/h2-13,29-31,61H,14-22H2,1H3,(H2,38,39,49)/t29-,30-,31-/m0/s1
• InChIKey: QGWFBMOENWJIQG-CHQNGUEUSA-N
• XLogP: 3.98
• TPSA: 291.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.83
LogP ≤ 5	3.98
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-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 173254424) is (4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.

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

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

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

The InChIKey is QGWFBMOENWJIQG-CHQNGUEUSA-N. The full InChI is InChI=1S/C37H39N9O14S/c1-40(29-14-15-41(17-29)33(48)31-16-30(61)18-42(31)36(50)59-21-24-4-10-27(11-5-24)45(54)55)32(47)19-43(37(51)60-22-25-6-12-28(13-7-25)46(56)57)34(38)39-35(49)58-20-23-2-8-26(9-3-23)44(52)53/h2-13,29-31,61H,14-22H2,1H3,(H2,38,39,49)/t29-,30-,31-/m0/s1.

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

(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 865.83 g/mol, XLogP of 3.98, 13 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-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 173254424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).