(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C108H176N18O22S3 — CID 158602548

About (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 158602548) has the molecular formula C108H176N18O22S3 and a molecular weight of 2174.90 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 158602548
• Molecular Formula: C108H176N18O22S3
• Molecular Weight: 2174.90 g/mol
• Exact Mass: 2173.24
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)OC)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1.CN(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CCC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1
• InChI: InChI=1S/C38H62N6O7S.C36H60N6O8S.C34H54N6O7S/c1-36(2)26-22-44(29(28(26)36)32(46)40-27(17-14-24-12-13-24)30(45)33(47)39-25-15-16-25)34(48)31(37(3)18-8-6-9-19-37)41-35(49)42-38(20-10-7-11-21-38)23-52(50,51)43(4)5;1-7-14-25(28(43)31(45)37-23-15-16-23)38-30(44)27-26-24(34(26,2)3)21-42(27)32(46)29(35(4)17-10-8-11-18-35)39-33(47)40-36(19-12-9-13-20-36)22-51(48,49)41(5)50-6;1-9-10-14-23(26(41)29(43)35-21-15-16-21)36-28(42)25-24-22(33(24,5)6)19-40(25)30(44)27(32(2,3)4)37-31(45)38-34(17-12-11-13-18-34)20-48(46,47)39(7)8/h24-29,31H,6-23H2,1-5H3,(H,39,47)(H,40,46)(H2,41,42,49);23-27,29H,7-22H2,1-6H3,(H,37,45)(H,38,44)(H2,39,40,47);1,21-25,27H,10-20H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t26-,27-,28-,29-,31+;24-,25-,26-,27-,29+;22-,23-,24-,25-,27+/m000/s1
• InChIKey: HVUZBMNTBJWWHG-UMHSJJKUSA-N
• XLogP: 7.51
• TPSA: 531.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.90
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 158602548) is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)OC)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1.CN(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CCC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HVUZBMNTBJWWHG-UMHSJJKUSA-N. The full InChI is InChI=1S/C38H62N6O7S.C36H60N6O8S.C34H54N6O7S/c1-36(2)26-22-44(29(28(26)36)32(46)40-27(17-14-24-12-13-24)30(45)33(47)39-25-15-16-25)34(48)31(37(3)18-8-6-9-19-37)41-35(49)42-38(20-10-7-11-21-38)23-52(50,51)43(4)5;1-7-14-25(28(43)31(45)37-23-15-16-23)38-30(44)27-26-24(34(26,2)3)21-42(27)32(46)29(35(4)17-10-8-11-18-35)39-33(47)40-36(19-12-9-13-20-36)22-51(48,49)41(5)50-6;1-9-10-14-23(26(41)29(43)35-21-15-16-21)36-28(42)25-24-22(33(24,5)6)19-40(25)30(44)27(32(2,3)4)37-31(45)38-34(17-12-11-13-18-34)20-48(46,47)39(7)8/h24-29,31H,6-23H2,1-5H3,(H,39,47)(H,40,46)(H2,41,42,49);23-27,29H,7-22H2,1-6H3,(H,37,45)(H,38,44)(H2,39,40,47);1,21-25,27H,10-20H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t26-,27-,28-,29-,31+;24-,25-,26-,27-,29+;22-,23-,24-,25-,27+/m000/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2174.90 g/mol, XLogP of 7.51, 43 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-2-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 158602548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).