4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide

C34H53N5O7S — CID 143315505

About 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide

4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide (PubChem CID 143315505) has the molecular formula C34H53N5O7S and a molecular weight of 675.89 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide
• PubChem CID: 143315505
• Molecular Formula: C34H53N5O7S
• Molecular Weight: 675.89 g/mol
• Exact Mass: 675.37
• IUPAC Name: 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)Cc4ccco4)CCCCC3)C(C)(C)C)[C@H](C(O)NC(CC3CC3)C(=O)C(N)=O)C21
• InChI: InChI=1S/C34H53N5O7S/c1-32(2,3)27(37-31(44)38-34(13-7-6-8-14-34)19-47(45)18-21-10-9-15-46-21)30(43)39-17-22-24(33(22,4)5)25(39)29(42)36-23(16-20-11-12-20)26(40)28(35)41/h9-10,15,20,22-25,27,29,36,42H,6-8,11-14,16-19H2,1-5H3,(H2,35,41)(H2,37,38,44)/t22?,23?,24?,25-,27+,29?,47?/m0/s1
• InChIKey: RMGBVSFVYROJFW-SLKBHYSASA-N
• XLogP: 2.56
• TPSA: 184.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.89
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide?

The IUPAC name of 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide (CID 143315505) is 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide.

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

The canonical SMILES for 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide is CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)Cc4ccco4)CCCCC3)C(C)(C)C)[C@H](C(O)NC(CC3CC3)C(=O)C(N)=O)C21.

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

The InChIKey is RMGBVSFVYROJFW-SLKBHYSASA-N. The full InChI is InChI=1S/C34H53N5O7S/c1-32(2,3)27(37-31(44)38-34(13-7-6-8-14-34)19-47(45)18-21-10-9-15-46-21)30(43)39-17-22-24(33(22,4)5)25(39)29(42)36-23(16-20-11-12-20)26(40)28(35)41/h9-10,15,20,22-25,27,29,36,42H,6-8,11-14,16-19H2,1-5H3,(H2,35,41)(H2,37,38,44)/t22?,23?,24?,25-,27+,29?,47?/m0/s1.

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

4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide has a molecular weight of 675.89 g/mol, XLogP of 2.56, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[[[(2S)-3-[(2S)-2-[[1-(furan-2-ylmethylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxobutanamide is sourced from PubChem (CID 143315505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).