(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C101H170N18O24S3 — CID 158215812

About (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]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]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 158215812) has the molecular formula C101H170N18O24S3 and a molecular weight of 2116.77 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 158215812
• Molecular Formula: C101H170N18O24S3
• Molecular Weight: 2116.77 g/mol
• Exact Mass: 2115.18
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)OC)CCCCC1)C(C)(C)C)C2(C)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)OC)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.CON(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](CC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C34H56N6O8S.C34H58N6O8S.C33H56N6O8S/c1-32(2,3)27(37-31(45)38-34(15-9-8-10-16-34)19-49(46,47)39(6)48-7)30(44)40-18-22-24(33(22,4)5)25(40)28(42)36-23(17-20-11-12-20)26(41)29(43)35-21-13-14-21;1-9-17-35-29(43)26(41)23(18-21-13-14-21)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(15-11-10-12-16-34)20-49(46,47)39(7)48-8;1-9-13-22(25(40)28(42)34-20-14-15-20)35-27(41)24-23-21(32(23,5)6)18-39(24)29(43)26(31(2,3)4)36-30(44)37-33(16-11-10-12-17-33)19-48(45,46)38(7)47-8/h20-25,27H,8-19H2,1-7H3,(H,35,43)(H,36,42)(H2,37,38,45);21-25,27H,9-20H2,1-8H3,(H,35,43)(H,36,42)(H2,37,38,45);20-24,26H,9-19H2,1-8H3,(H,34,42)(H,35,41)(H2,36,37,44)/t2*22-,23-,24-,25-,27+;21-,22-,23-,24-,26+/m000/s1
• InChIKey: GCPZONWFNIGYAX-RMMFNWKESA-N
• XLogP: 5.77
• TPSA: 549.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 158215812) is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]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-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)OC)CCCCC1)C(C)(C)C)C2(C)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)OC)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.CON(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](CC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)C(C)(C)C)CCCCC1.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GCPZONWFNIGYAX-RMMFNWKESA-N. The full InChI is InChI=1S/C34H56N6O8S.C34H58N6O8S.C33H56N6O8S/c1-32(2,3)27(37-31(45)38-34(15-9-8-10-16-34)19-49(46,47)39(6)48-7)30(44)40-18-22-24(33(22,4)5)25(40)28(42)36-23(17-20-11-12-20)26(41)29(43)35-21-13-14-21;1-9-17-35-29(43)26(41)23(18-21-13-14-21)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(15-11-10-12-16-34)20-49(46,47)39(7)48-8;1-9-13-22(25(40)28(42)34-20-14-15-20)35-27(41)24-23-21(32(23,5)6)18-39(24)29(43)26(31(2,3)4)36-30(44)37-33(16-11-10-12-17-33)19-48(45,46)38(7)47-8/h20-25,27H,8-19H2,1-7H3,(H,35,43)(H,36,42)(H2,37,38,45);21-25,27H,9-20H2,1-8H3,(H,35,43)(H,36,42)(H2,37,38,45);20-24,26H,9-19H2,1-8H3,(H,34,42)(H,35,41)(H2,36,37,44)/t2*22-,23-,24-,25-,27+;21-,22-,23-,24-,26+/m000/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]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]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 2116.77 g/mol, XLogP of 5.77, 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-dioxohexan-3-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-[[methoxy(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 158215812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).