(1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H56N6O7S2 — CID 89050331

About (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89050331) has the molecular formula C35H56N6O7S2 and a molecular weight of 737.00 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89050331
• Molecular Formula: C35H56N6O7S2
• Molecular Weight: 737.00 g/mol
• Exact Mass: 736.37
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(C)(C)C)C2(C)C)C1CC1
• InChI: InChI=1S/C35H56N6O7S2/c1-11-16-36-30(44)27(42)25(20-14-15-20)38-29(43)26-24-21(35(24,8)9)18-41(26)31(45)28(34(5,6)7)39-32(46)37-22(33(2,3)4)19-40(10)50(47,48)23-13-12-17-49-23/h11-13,17,20-22,24-28,42H,1,14-16,18-19H2,2-10H3,(H,36,44)(H,38,43)(H2,37,39,46)/t21-,22+,24-,25?,26-,27?,28+/m0/s1
• InChIKey: AJNHJUQIIIHSBX-HRXJTXCOSA-N
• XLogP: 2.54
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.00
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89050331) is (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(C)(C)C)C2(C)C)C1CC1.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AJNHJUQIIIHSBX-HRXJTXCOSA-N. The full InChI is InChI=1S/C35H56N6O7S2/c1-11-16-36-30(44)27(42)25(20-14-15-20)38-29(43)26-24-21(35(24,8)9)18-41(26)31(45)28(34(5,6)7)39-32(46)37-22(33(2,3)4)19-40(10)50(47,48)23-13-12-17-49-23/h11-13,17,20-22,24-28,42H,1,14-16,18-19H2,2-10H3,(H,36,44)(H,38,43)(H2,37,39,46)/t21-,22+,24-,25?,26-,27?,28+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 737.00 g/mol, XLogP of 2.54, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89050331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).