(1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H58F3N5O7S — CID 70672268

About (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672268) has the molecular formula C38H58F3N5O7S and a molecular weight of 785.97 g/mol. Its IUPAC name is (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672268
• Molecular Formula: C38H58F3N5O7S
• Molecular Weight: 785.97 g/mol
• Exact Mass: 785.40
• IUPAC Name: (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CC(F)(F)F)CCCCC1)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C38H58F3N5O7S/c1-5-20-42-32(49)29(47)26(15-14-24-12-13-24)43-31(48)28-27-25(35(27,2)3)21-46(28)33(50)30(36(4)16-8-6-9-17-36)44-34(51)45-37(18-10-7-11-19-37)22-54(52,53)23-38(39,40)41/h5,24-28,30H,1,6-23H2,2-4H3,(H,42,49)(H,43,48)(H2,44,45,51)/t25-,26?,27-,28-,30+/m0/s1
• InChIKey: RAERYGKIWRHTHO-RPCOGSIZSA-N
• XLogP: 4.33
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.97
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672268) is (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CC(F)(F)F)CCCCC1)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RAERYGKIWRHTHO-RPCOGSIZSA-N. The full InChI is InChI=1S/C38H58F3N5O7S/c1-5-20-42-32(49)29(47)26(15-14-24-12-13-24)43-31(48)28-27-25(35(27,2)3)21-46(28)33(50)30(36(4)16-8-6-9-17-36)44-34(51)45-37(18-10-7-11-19-37)22-54(52,53)23-38(39,40)41/h5,24-28,30H,1,6-23H2,2-4H3,(H,42,49)(H,43,48)(H2,44,45,51)/t25-,26?,27-,28-,30+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 785.97 g/mol, XLogP of 4.33, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).