(1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H57N5O7S — CID 46885929

About (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885929) has the molecular formula C36H57N5O7S and a molecular weight of 703.95 g/mol. Its IUPAC name is (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 46885929
• Molecular Formula: C36H57N5O7S
• Molecular Weight: 703.95 g/mol
• Exact Mass: 703.40
• IUPAC Name: (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H57N5O7S/c1-7-19-37-31(44)28(42)24(16-15-22-13-14-22)38-30(43)27-26-23(35(26,5)6)21-41(27)32(45)29(34(2,3)4)39-33(46)40-36(17-9-8-10-18-36)25-12-11-20-49(25,47)48/h7,22-27,29H,1,8-21H2,2-6H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24+,25-,26-,27+,29-/m1/s1
• InChIKey: FLOBYMNVPZGTGQ-JNJNBQHFSA-N
• XLogP: 3.01
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.95
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885929) is (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FLOBYMNVPZGTGQ-JNJNBQHFSA-N. The full InChI is InChI=1S/C36H57N5O7S/c1-7-19-37-31(44)28(42)24(16-15-22-13-14-22)38-30(43)27-26-23(35(26,5)6)21-41(27)32(45)29(34(2,3)4)39-33(46)40-36(17-9-8-10-18-36)25-12-11-20-49(25,47)48/h7,22-27,29H,1,8-21H2,2-6H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24+,25-,26-,27+,29-/m1/s1.

What are the key properties of (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 703.95 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).