(1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H60N6O7S — CID 143315396

About (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143315396) has the molecular formula C35H60N6O7S and a molecular weight of 708.97 g/mol. Its IUPAC name is (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143315396
• Molecular Formula: C35H60N6O7S
• Molecular Weight: 708.97 g/mol
• Exact Mass: 708.42
• IUPAC Name: (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCS1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NC
• InChI: InChI=1S/C35H60N6O7S/c1-8-9-17-24(29(42)31(44)36-7)37-30(43)28-26-23(35(26,5)6)20-41(28)32(45)27(22-15-11-10-12-16-22)39-33(46)38-25(34(2,3)4)21-40-18-13-14-19-49(40,47)48/h22-28H,8-21H2,1-7H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23?,24?,25-,26+,27+,28+/m1/s1
• InChIKey: HURJEHLTKOKAJB-FBHSEBIMSA-N
• XLogP: 2.55
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.97
LogP ≤ 5	2.55
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)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143315396) is (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCS1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NC.

What is the InChIKey of (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HURJEHLTKOKAJB-FBHSEBIMSA-N. The full InChI is InChI=1S/C35H60N6O7S/c1-8-9-17-24(29(42)31(44)36-7)37-30(43)28-26-23(35(26,5)6)20-41(28)32(45)27(22-15-11-10-12-16-22)39-33(46)38-25(34(2,3)4)21-40-18-13-14-19-49(40,47)48/h22-28H,8-21H2,1-7H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23?,24?,25-,26+,27+,28+/m1/s1.

What are the key properties of (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 708.97 g/mol, XLogP of 2.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1-(methylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143315396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).