(1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H57N5O7S — CID 70672144

About (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672144) has the molecular formula C36H57N5O7S and a molecular weight of 703.95 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672144
• Molecular Formula: C36H57N5O7S
• Molecular Weight: 703.95 g/mol
• Exact Mass: 703.40
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)C3CCCC31)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H57N5O7S/c1-10-16-37-30(44)27(42)24(17-20-14-15-20)38-29(43)26-25-23(35(25,8)9)18-41(26)31(45)28(33(2,3)4)39-32(46)40-36(21-12-11-13-22(21)36)19-49(47,48)34(5,6)7/h10,20-26,28H,1,11-19H2,2-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t21?,22?,23-,24?,25-,26-,28+,36?/m0/s1
• InChIKey: STBCBHWNAZVVLS-OMLHUQEISA-N
• XLogP: 2.72
• TPSA: 170.85 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	703.95
LogP ≤ 5	2.72
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)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672144) is (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)C3CCCC31)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is STBCBHWNAZVVLS-OMLHUQEISA-N. The full InChI is InChI=1S/C36H57N5O7S/c1-10-16-37-30(44)27(42)24(17-20-14-15-20)38-29(43)26-25-23(35(25,8)9)18-41(26)31(45)28(33(2,3)4)39-32(46)40-36(21-12-11-13-22(21)36)19-49(47,48)34(5,6)7/h10,20-26,28H,1,11-19H2,2-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t21?,22?,23-,24?,25-,26-,28+,36?/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 703.95 g/mol, XLogP of 2.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[6-(tert-butylsulfonylmethyl)-6-bicyclo[3.1.0]hexanyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).