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

C40H65N5O7S — CID 70672669

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

(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672669) has the molecular formula C40H65N5O7S and a molecular weight of 760.05 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-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-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672669
• Molecular Formula: C40H65N5O7S
• Molecular Weight: 760.05 g/mol
• Exact Mass: 759.46
• IUPAC Name: (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@@H]3CCCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C40H65N5O7S/c1-5-23-41-35(48)32(46)28(18-17-26-15-16-26)42-34(47)31-30-27(38(30,2)3)25-45(31)36(49)33(39(4)19-9-6-10-20-39)43-37(50)44-40(21-11-7-12-22-40)29-14-8-13-24-53(29,51)52/h26-31,33H,5-25H2,1-4H3,(H,41,48)(H,42,47)(H2,43,44,50)/t27-,28-,29-,30-,31-,33+/m0/s1
• InChIKey: UKFSINXUOQASTJ-DOUURKCASA-N
• XLogP: 4.55
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.05
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-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-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672669) is (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-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-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-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-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@@H]3CCCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C.

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

The InChIKey is UKFSINXUOQASTJ-DOUURKCASA-N. The full InChI is InChI=1S/C40H65N5O7S/c1-5-23-41-35(48)32(46)28(18-17-26-15-16-26)42-34(47)31-30-27(38(30,2)3)25-45(31)36(49)33(39(4)19-9-6-10-20-39)43-37(50)44-40(21-11-7-12-22-40)29-14-8-13-24-53(29,51)52/h26-31,33H,5-25H2,1-4H3,(H,41,48)(H,42,47)(H2,43,44,50)/t27-,28-,29-,30-,31-,33+/m0/s1.

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

(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 760.05 g/mol, XLogP of 4.55, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(propylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).