(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C112H173N21O21S3 — CID 160646471

About (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 160646471) has the molecular formula C112H173N21O21S3 and a molecular weight of 2245.94 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 160646471
• Molecular Formula: C112H173N21O21S3
• Molecular Weight: 2245.94 g/mol
• Exact Mass: 2244.23
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)c3ccccn3)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)c3ccccn3)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)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H59N7O7S.2C37H57N7O7S/c1-8-9-15-26(30(46)33(48)40-24-17-18-24)41-32(47)29-28-25(37(28,5)6)22-45(29)34(49)31(36(2,3)4)42-35(50)43-38(19-12-10-13-20-38)23-53(51,52)44(7)27-16-11-14-21-39-27;2*1-8-14-25(29(45)32(47)39-23-16-17-23)40-31(46)28-27-24(36(27,5)6)21-44(28)33(48)30(35(2,3)4)41-34(49)42-37(18-11-9-12-19-37)22-52(50,51)43(7)26-15-10-13-20-38-26/h11,14,16,21,24-26,28-29,31H,8-10,12-13,15,17-20,22-23H2,1-7H3,(H,40,48)(H,41,47)(H2,42,43,50);2*10,13,15,20,23-25,27-28,30H,8-9,11-12,14,16-19,21-22H2,1-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26-,28-,29-,31+;24-,25+,27-,28-,30+;24-,25-,27-,28-,30+/m000/s1
• InChIKey: RJVRHNRTDVJQHI-UIJNDURRSA-N
• XLogP: 9.03
• TPSA: 560.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2245.94
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 160646471) is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)c3ccccn3)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)c3ccccn3)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)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RJVRHNRTDVJQHI-UIJNDURRSA-N. The full InChI is InChI=1S/C38H59N7O7S.2C37H57N7O7S/c1-8-9-15-26(30(46)33(48)40-24-17-18-24)41-32(47)29-28-25(37(28,5)6)22-45(29)34(49)31(36(2,3)4)42-35(50)43-38(19-12-10-13-20-38)23-53(51,52)44(7)27-16-11-14-21-39-27;2*1-8-14-25(29(45)32(47)39-23-16-17-23)40-31(46)28-27-24(36(27,5)6)21-44(28)33(48)30(35(2,3)4)41-34(49)42-37(18-11-9-12-19-37)22-52(50,51)43(7)26-15-10-13-20-38-26/h11,14,16,21,24-26,28-29,31H,8-10,12-13,15,17-20,22-23H2,1-7H3,(H,40,48)(H,41,47)(H2,42,43,50);2*10,13,15,20,23-25,27-28,30H,8-9,11-12,14,16-19,21-22H2,1-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26-,28-,29-,31+;24-,25+,27-,28-,30+;24-,25-,27-,28-,30+/m000/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2245.94 g/mol, XLogP of 9.03, 43 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(pyridin-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 160646471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).