(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H63N5O8S — CID 70672585

About (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672585) has the molecular formula C39H63N5O8S and a molecular weight of 762.03 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672585
• Molecular Formula: C39H63N5O8S
• Molecular Weight: 762.03 g/mol
• Exact Mass: 761.44
• IUPAC Name: (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C2(C)CCOCC2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C
• InChI: InChI=1S/C39H63N5O8S/c1-36(2,3)31(42-35(49)43-39(16-8-7-9-17-39)23-53(50,51)38(6)18-20-52-21-19-38)34(48)44-22-26-28(37(26,4)5)29(44)32(46)41-27(15-12-24-10-11-24)30(45)33(47)40-25-13-14-25/h24-29,31H,7-23H2,1-6H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26-,27-,28-,29-,31+/m0/s1
• InChIKey: RZWYCWXVYLFJRM-NWBQTEKMSA-N
• XLogP: 3.39
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.03
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672585) is (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]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)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C2(C)CCOCC2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RZWYCWXVYLFJRM-NWBQTEKMSA-N. The full InChI is InChI=1S/C39H63N5O8S/c1-36(2,3)31(42-35(49)43-39(16-8-7-9-17-39)23-53(50,51)38(6)18-20-52-21-19-38)34(48)44-22-26-28(37(26,4)5)29(44)32(46)41-27(15-12-24-10-11-24)30(45)33(47)40-25-13-14-25/h24-29,31H,7-23H2,1-6H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26-,27-,28-,29-,31+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 762.03 g/mol, XLogP of 3.39, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).