(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H55Cl2N5O7S — CID 58751042

About (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58751042) has the molecular formula C34H55Cl2N5O7S and a molecular weight of 748.81 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58751042
• Molecular Formula: C34H55Cl2N5O7S
• Molecular Weight: 748.81 g/mol
• Exact Mass: 747.32
• IUPAC Name: (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(Cl)Cl
• InChI: InChI=1S/C34H55Cl2N5O7S/c1-9-11-15-22(25(42)28(44)37-18-10-2)38-27(43)24-23-21(34(23,35)36)19-41(24)29(45)26(31(3,4)5)39-30(46)40-33(16-13-12-14-17-33)20-49(47,48)32(6,7)8/h10,21-24,26H,2,9,11-20H2,1,3-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t21-,22?,23-,24-,26+/m0/s1
• InChIKey: YZSPEPMNEWICNZ-INBFWYNRSA-N
• XLogP: 3.79
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58751042) is (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(Cl)Cl.

What is the InChIKey of (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YZSPEPMNEWICNZ-INBFWYNRSA-N. The full InChI is InChI=1S/C34H55Cl2N5O7S/c1-9-11-15-22(25(42)28(44)37-18-10-2)38-27(43)24-23-21(34(23,35)36)19-41(24)29(45)26(31(3,4)5)39-30(46)40-33(16-13-12-14-17-33)20-49(47,48)32(6,7)8/h10,21-24,26H,2,9,11-20H2,1,3-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t21-,22?,23-,24-,26+/m0/s1.

What are the key properties of (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 748.81 g/mol, XLogP of 3.79, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58751042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).