(2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H57N5O7S — CID 143362726

About (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143362726) has the molecular formula C33H57N5O7S and a molecular weight of 667.91 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143362726
• Molecular Formula: C33H57N5O7S
• Molecular Weight: 667.91 g/mol
• Exact Mass: 667.40
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CC1)C(O)C(N)=O)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C33H57N5O7S/c1-18(2)23(17-46(44,45)32(3,4)5)36-31(43)37-25(20-11-9-8-10-12-20)30(42)38-16-21-24(33(21,6)7)26(38)29(41)35-22(15-19-13-14-19)27(39)28(34)40/h18-27,39H,8-17H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t21?,22?,23-,24?,25+,26+,27?/m1/s1
• InChIKey: SBEDXEPQYWMVHD-SGQBTBHJSA-N
• XLogP: 2.09
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.91
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143362726) is (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CC1)C(O)C(N)=O)C2(C)C)C1CCCCC1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SBEDXEPQYWMVHD-SGQBTBHJSA-N. The full InChI is InChI=1S/C33H57N5O7S/c1-18(2)23(17-46(44,45)32(3,4)5)36-31(43)37-25(20-11-9-8-10-12-20)30(42)38-16-21-24(33(21,6)7)26(38)29(41)35-22(15-19-13-14-19)27(39)28(34)40/h18-27,39H,8-17H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t21?,22?,23-,24?,25+,26+,27?/m1/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 667.91 g/mol, XLogP of 2.09, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143362726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).