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

C36H59N5O7S2 — CID 70672357

About (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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 70672357) has the molecular formula C36H59N5O7S2 and a molecular weight of 738.03 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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: 70672357
• Molecular Formula: C36H59N5O7S2
• Molecular Weight: 738.03 g/mol
• Exact Mass: 737.39
• IUPAC Name: (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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)CCCCC1)C(C)(C)SC)C2(C)C
• InChI: InChI=1S/C36H59N5O7S2/c1-10-18-37-30(44)27(42)24(19-22-14-15-22)38-29(43)26-25-23(34(25,5)6)20-41(26)31(45)28(35(7,8)49-9)39-32(46)40-36(16-12-11-13-17-36)21-50(47,48)33(2,3)4/h10,22-26,28H,1,11-21H2,2-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24?,25-,26-,28+/m0/s1
• InChIKey: QJHIDEQJWQQJDM-PNTAYTFWSA-N
• XLogP: 3.35
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.03
LogP ≤ 5	3.35
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 (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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 70672357) is (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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)CCCCC1)C(C)(C)SC)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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 QJHIDEQJWQQJDM-PNTAYTFWSA-N. The full InChI is InChI=1S/C36H59N5O7S2/c1-10-18-37-30(44)27(42)24(19-22-14-15-22)38-29(43)26-25-23(34(25,5)6)20-41(26)31(45)28(35(7,8)49-9)39-32(46)40-36(16-12-11-13-17-36)21-50(47,48)33(2,3)4/h10,22-26,28H,1,11-21H2,2-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24?,25-,26-,28+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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 738.03 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-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 70672357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).