(1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H53N5O7S — CID 143105609

About (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143105609) has the molecular formula C35H53N5O7S and a molecular weight of 687.90 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143105609
• Molecular Formula: C35H53N5O7S
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.37
• IUPAC Name: (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C35H53N5O7S/c1-20(2)25(19-48(46,47)18-22-11-9-8-10-12-22)38-33(45)39-29(34(3,4)5)32(44)40-17-23-26(35(23,6)7)27(40)31(43)37-24(28(41)30(36)42)16-15-21-13-14-21/h8-12,20-21,23-27,29H,13-19H2,1-7H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t23-,24?,25+,26-,27-,29+/m0/s1
• InChIKey: OLGNWNGPBUTGFT-CDTBGYEQSA-N
• XLogP: 2.55
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143105609) is (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OLGNWNGPBUTGFT-CDTBGYEQSA-N. The full InChI is InChI=1S/C35H53N5O7S/c1-20(2)25(19-48(46,47)18-22-11-9-8-10-12-22)38-33(45)39-29(34(3,4)5)32(44)40-17-23-26(35(23,6)7)27(40)31(43)37-24(28(41)30(36)42)16-15-21-13-14-21/h8-12,20-21,23-27,29H,13-19H2,1-7H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t23-,24?,25+,26-,27-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 687.90 g/mol, XLogP of 2.55, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(1-amino-5-cyclopropyl-1,2-dioxopentan-3-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143105609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).