(2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H57N5O8S — CID 24995807

About (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 24995807) has the molecular formula C35H57N5O8S and a molecular weight of 707.93 g/mol. Its IUPAC name is (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 24995807
• Molecular Formula: C35H57N5O8S
• Molecular Weight: 707.93 g/mol
• Exact Mass: 707.39
• IUPAC Name: (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C3COCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H57N5O8S/c1-8-10-14-23(27(41)30(43)36-17-9-2)37-29(42)26-25-22(34(25,6)7)20-40(26)31(44)28(33(3,4)5)38-32(45)39-35(15-12-11-13-16-35)24-21-48-18-19-49(24,46)47/h9,22-26,28H,2,8,10-21H2,1,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22?,23?,24?,25?,26-,28-/m1/s1
• InChIKey: XYPCUMFIOBECJJ-RVQCLGHBSA-N
• XLogP: 2.25
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.93
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 24995807) is (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C3COCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is XYPCUMFIOBECJJ-RVQCLGHBSA-N. The full InChI is InChI=1S/C35H57N5O8S/c1-8-10-14-23(27(41)30(43)36-17-9-2)37-29(42)26-25-22(34(25,6)7)20-40(26)31(44)28(33(3,4)5)38-32(45)39-35(15-12-11-13-16-35)24-21-48-18-19-49(24,46)47/h9,22-26,28H,2,8,10-21H2,1,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22?,23?,24?,25?,26-,28-/m1/s1.

What are the key properties of (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 707.93 g/mol, XLogP of 2.25, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 24995807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).