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

C37H59N5O7S — CID 70331659

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

(1R,2S,5S)-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70331659) has the molecular formula C37H59N5O7S and a molecular weight of 717.97 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)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-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70331659
• Molecular Formula: C37H59N5O7S
• Molecular Weight: 717.97 g/mol
• Exact Mass: 717.41
• IUPAC Name: (1R,2S,5S)-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C37H59N5O7S/c1-6-15-25(29(43)32(45)38-21-7-2)39-31(44)28-27-24(35(27,3)4)23-42(28)33(46)30(36(5)17-10-8-11-18-36)40-34(47)41-37(19-12-9-13-20-37)26-16-14-22-50(26,48)49/h7,24-28,30H,2,6,8-23H2,1,3-5H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25+,26?,27-,28-,30+/m0/s1
• InChIKey: ZZDOPBMPXMAERV-PKCNQMDUSA-N
• XLogP: 3.54
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.97
LogP ≤ 5	3.54
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-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)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-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70331659) is (1R,2S,5S)-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)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-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)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-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C.

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

The InChIKey is ZZDOPBMPXMAERV-PKCNQMDUSA-N. The full InChI is InChI=1S/C37H59N5O7S/c1-6-15-25(29(43)32(45)38-21-7-2)39-31(44)28-27-24(35(27,3)4)23-42(28)33(46)30(36(5)17-10-8-11-18-36)40-34(47)41-37(19-12-9-13-20-37)26-16-14-22-50(26,48)49/h7,24-28,30H,2,6,8-23H2,1,3-5H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25+,26?,27-,28-,30+/m0/s1.

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

(1R,2S,5S)-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 717.97 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70331659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).