tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

C33H45N9O9S — CID 58001504

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (PubChem CID 58001504) has the molecular formula C33H45N9O9S and a molecular weight of 743.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• PubChem CID: 58001504
• Molecular Formula: C33H45N9O9S
• Molecular Weight: 743.84 g/mol
• Exact Mass: 743.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• SMILES: C=CC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](N2NN=C(c3ccc(OC)cc3)N2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
• InChI: InChI=1S/C33H45N9O9S/c1-7-20-16-33(20,30(46)39-52(48,49)23-13-14-23)36-28(44)25-15-21(42-38-27(37-40-42)19-9-11-22(50-6)12-10-19)18-41(25)29(45)24(17-34-26(43)8-2)35-31(47)51-32(3,4)5/h7-12,20-21,23-25,40H,1-2,13-18H2,3-6H3,(H,34,43)(H,35,47)(H,36,44)(H,37,38)(H,39,46)/t20?,21-,24+,25+,33-/m1/s1
• InChIKey: IVLRSGVJENPHFK-HCYHOIPGSA-N
• XLogP: -0.48
• TPSA: 228.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.84
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (CID 58001504) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is C=CC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](N2NN=C(c3ccc(OC)cc3)N2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The InChIKey is IVLRSGVJENPHFK-HCYHOIPGSA-N. The full InChI is InChI=1S/C33H45N9O9S/c1-7-20-16-33(20,30(46)39-52(48,49)23-13-14-23)36-28(44)25-15-21(42-38-27(37-40-42)19-9-11-22(50-6)12-10-19)18-41(25)29(45)24(17-34-26(43)8-2)35-31(47)51-32(3,4)5/h7-12,20-21,23-25,40H,1-2,13-18H2,3-6H3,(H,34,43)(H,35,47)(H,36,44)(H,37,38)(H,39,46)/t20?,21-,24+,25+,33-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate has a molecular weight of 743.84 g/mol, XLogP of -0.48, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(4-methoxyphenyl)-1,3-dihydrotetrazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is sourced from PubChem (CID 58001504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).