3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide

C37H57N5O7S — CID 143363180

About 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide

3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide (PubChem CID 143363180) has the molecular formula C37H57N5O7S and a molecular weight of 715.96 g/mol. Its IUPAC name is 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide
• PubChem CID: 143363180
• Molecular Formula: C37H57N5O7S
• Molecular Weight: 715.96 g/mol
• Exact Mass: 715.40
• IUPAC Name: 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)Cc4ccccc4)CCCCC3)C(C)(C)C)[C@H](COCNC(CC3CC3)C(=O)C(N)=O)C21
• InChI: InChI=1S/C37H57N5O7S/c1-35(2,3)31(40-34(46)41-37(16-10-7-11-17-37)22-50(47,48)21-25-12-8-6-9-13-25)33(45)42-19-26-29(36(26,4)5)28(42)20-49-23-39-27(18-24-14-15-24)30(43)32(38)44/h6,8-9,12-13,24,26-29,31,39H,7,10-11,14-23H2,1-5H3,(H2,38,44)(H2,40,41,46)/t26?,27?,28-,29?,31-/m1/s1
• InChIKey: GIEIEAGQPDGFCO-AFNMOCAFSA-N
• XLogP: 3.29
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.96
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide?

The IUPAC name of 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide (CID 143363180) is 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide.

What is the SMILES notation for 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide?

The canonical SMILES for 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide is CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)Cc4ccccc4)CCCCC3)C(C)(C)C)[C@H](COCNC(CC3CC3)C(=O)C(N)=O)C21.

What is the InChIKey of 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide?

The InChIKey is GIEIEAGQPDGFCO-AFNMOCAFSA-N. The full InChI is InChI=1S/C37H57N5O7S/c1-35(2,3)31(40-34(46)41-37(16-10-7-11-17-37)22-50(47,48)21-25-12-8-6-9-13-25)33(45)42-19-26-29(36(26,4)5)28(42)20-49-23-39-27(18-24-14-15-24)30(43)32(38)44/h6,8-9,12-13,24,26-29,31,39H,7,10-11,14-23H2,1-5H3,(H2,38,44)(H2,40,41,46)/t26?,27?,28-,29?,31-/m1/s1.

What are the key properties of 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide?

3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide has a molecular weight of 715.96 g/mol, XLogP of 3.29, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethylamino]-4-cyclopropyl-2-oxobutanamide is sourced from PubChem (CID 143363180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).