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

C33H47N9O9S — CID 58001509

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

tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (PubChem CID 58001509) has the molecular formula C33H47N9O9S and a molecular weight of 745.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• PubChem CID: 58001509
• Molecular Formula: C33H47N9O9S
• Molecular Weight: 745.86 g/mol
• Exact Mass: 745.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]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](N(N)/N=C(\N)c2ccc(OC)cc2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C33H47N9O9S/c1-7-20-16-33(20,30(46)40-52(48,49)23-13-14-23)38-28(44)25-15-21(42(35)39-27(34)19-9-11-22(50-6)12-10-19)18-41(25)29(45)24(17-36-26(43)8-2)37-31(47)51-32(3,4)5/h7-12,20-21,23-25H,1-2,13-18,35H2,3-6H3,(H2,34,39)(H,36,43)(H,37,47)(H,38,44)(H,40,46)/t20-,21-,24+,25+,33-/m1/s1
• InChIKey: VLNAXJAHIJULTE-WIFIPGKVSA-N
• XLogP: -0.67
• TPSA: 256.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.86
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (CID 58001509) is tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]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)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]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](N(N)/N=C(\N)c2ccc(OC)cc2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

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

The InChIKey is VLNAXJAHIJULTE-WIFIPGKVSA-N. The full InChI is InChI=1S/C33H47N9O9S/c1-7-20-16-33(20,30(46)40-52(48,49)23-13-14-23)38-28(44)25-15-21(42(35)39-27(34)19-9-11-22(50-6)12-10-19)18-41(25)29(45)24(17-36-26(43)8-2)37-31(47)51-32(3,4)5/h7-12,20-21,23-25H,1-2,13-18,35H2,3-6H3,(H2,34,39)(H,36,43)(H,37,47)(H,38,44)(H,40,46)/t20-,21-,24+,25+,33-/m1/s1.

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

tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate has a molecular weight of 745.86 g/mol, XLogP of -0.67, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-[amino-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]amino]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is sourced from PubChem (CID 58001509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).