methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate

C32H45N5O11S2 — CID 15958670

About methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate

methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate (PubChem CID 15958670) has the molecular formula C32H45N5O11S2 and a molecular weight of 739.87 g/mol. Its IUPAC name is methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate
• PubChem CID: 15958670
• Molecular Formula: C32H45N5O11S2
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.26
• IUPAC Name: methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2sccc2C(=O)OC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H45N5O11S2/c1-9-17-15-32(17,27(41)36-50(44,45)19-10-11-19)35-23(38)21-14-18(47-28(42)34-24-20(12-13-49-24)26(40)46-8)16-37(21)25(39)22(30(2,3)4)33-29(43)48-31(5,6)7/h9,12-13,17-19,21-22H,1,10-11,14-16H2,2-8H3,(H,33,43)(H,34,42)(H,35,38)(H,36,41)/t17?,18-,21+,22-,32?/m1/s1
• InChIKey: RTBCEGSDUHUNPI-LYXCKQKXSA-N
• XLogP: 2.66
• TPSA: 215.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate (CID 15958670) is methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2sccc2C(=O)OC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate?

The InChIKey is RTBCEGSDUHUNPI-LYXCKQKXSA-N. The full InChI is InChI=1S/C32H45N5O11S2/c1-9-17-15-32(17,27(41)36-50(44,45)19-10-11-19)35-23(38)21-14-18(47-28(42)34-24-20(12-13-49-24)26(40)46-8)16-37(21)25(39)22(30(2,3)4)33-29(43)48-31(5,6)7/h9,12-13,17-19,21-22H,1,10-11,14-16H2,2-8H3,(H,33,43)(H,34,42)(H,35,38)(H,36,41)/t17?,18-,21+,22-,32?/m1/s1.

What are the key properties of methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate?

methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate has a molecular weight of 739.87 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate is sourced from PubChem (CID 15958670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).