(1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H54N6O7S2 — CID 11513325

About (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11513325) has the molecular formula C37H54N6O7S2 and a molecular weight of 759.01 g/mol. Its IUPAC name is (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11513325
• Molecular Formula: C37H54N6O7S2
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.35
• IUPAC Name: (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H54N6O7S2/c1-7-16-38-32(46)29(44)24(18-22-11-12-22)39-31(45)28-27-23(36(27,5)6)19-43(28)33(47)30(35(2,3)4)40-34(48)41-37(14-9-8-10-15-37)21-42-20-25-26(13-17-51-25)52(42,49)50/h7,13,17,22-24,27-28,30H,1,8-12,14-16,18-21H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24?,27-,28?,30+/m0/s1
• InChIKey: SPMLAZNQCNDVNG-ZEZUEFJOSA-N
• XLogP: 3.31
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11513325) is (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CN3Cc4sccc4S3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SPMLAZNQCNDVNG-ZEZUEFJOSA-N. The full InChI is InChI=1S/C37H54N6O7S2/c1-7-16-38-32(46)29(44)24(18-22-11-12-22)39-31(45)28-27-23(36(27,5)6)19-43(28)33(47)30(35(2,3)4)40-34(48)41-37(14-9-8-10-15-37)21-42-20-25-26(13-17-51-25)52(42,49)50/h7,13,17,22-24,27-28,30H,1,8-12,14-16,18-21H2,2-6H3,(H,38,46)(H,39,45)(H2,40,41,48)/t23-,24?,27-,28?,30+/m0/s1.

What are the key properties of (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 759.01 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-[(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11513325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).