methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C45H58FN8O10- — CID 163578193

About methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 163578193) has the molecular formula C45H58FN8O10- and a molecular weight of 890.00 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 163578193
• Molecular Formula: C45H58FN8O10-
• Molecular Weight: 890.00 g/mol
• Exact Mass: 889.43
• IUPAC Name: methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NN([O-])[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2ccc(F)cc2)cc1)[C@@H](C)OC
• InChI: InChI=1S/C45H58FN8O10/c1-27(61-3)39(48-44(58)63-5)42(56)51-25-7-9-37(51)41(55)47-32-17-11-29(12-18-32)35-23-24-36(53(35)34-21-15-31(46)16-22-34)30-13-19-33(20-14-30)50-54(60)38-10-8-26-52(38)43(57)40(28(2)62-4)49-45(59)64-6/h11-22,27-28,35-40,50H,7-10,23-26H2,1-6H3,(H,47,55)(H,48,58)(H,49,59)/q-1/t27-,28-,35-,36-,37+,38-,39?,40+/m1/s1
• InChIKey: PCCIXQYBUMYNPI-MLADIPFXSA-N
• XLogP: 5.43
• TPSA: 206.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.00
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 163578193) is methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NN([O-])[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2ccc(F)cc2)cc1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is PCCIXQYBUMYNPI-MLADIPFXSA-N. The full InChI is InChI=1S/C45H58FN8O10/c1-27(61-3)39(48-44(58)63-5)42(56)51-25-7-9-37(51)41(55)47-32-17-11-29(12-18-32)35-23-24-36(53(35)34-21-15-31(46)16-22-34)30-13-19-33(20-14-30)50-54(60)38-10-8-26-52(38)43(57)40(28(2)62-4)49-45(59)64-6/h11-22,27-28,35-40,50H,7-10,23-26H2,1-6H3,(H,47,55)(H,48,58)(H,49,59)/q-1/t27-,28-,35-,36-,37+,38-,39?,40+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 890.00 g/mol, XLogP of 5.43, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2R)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]anilino]-oxidoamino]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163578193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).