1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea

C40H64N6O6S — CID 70901292

About 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea

1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea (PubChem CID 70901292) has the molecular formula C40H64N6O6S and a molecular weight of 757.06 g/mol. Its IUPAC name is 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea.

Molecular Properties

• Compound Name: 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea
• PubChem CID: 70901292
• Molecular Formula: C40H64N6O6S
• Molecular Weight: 757.06 g/mol
• Exact Mass: 756.46
• IUPAC Name: 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea
• SMILES: CCCN(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)C1CCCCC1)C2(C)C)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C40H64N6O6S/c1-8-24-46(37(50)41-27(2)28-18-12-9-13-19-28)44-34(47)33-31-30(39(31,6)7)25-45(33)35(48)32(29-20-14-10-15-21-29)42-36(49)43-40(22-16-11-17-23-40)26-53(51,52)38(3,4)5/h9,12-13,18-19,27,29-33H,8,10-11,14-17,20-26H2,1-7H3,(H,41,50)(H,44,47)(H2,42,43,49)/t27-,30-,31-,32-,33-/m0/s1
• InChIKey: SAOYWKLBXGPZSX-FRJISQSVSA-N
• XLogP: 5.85
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.06
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea?

The IUPAC name of 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea (CID 70901292) is 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea.

What is the SMILES notation for 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea?

The canonical SMILES for 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea is CCCN(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)C1CCCCC1)C2(C)C)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea?

The InChIKey is SAOYWKLBXGPZSX-FRJISQSVSA-N. The full InChI is InChI=1S/C40H64N6O6S/c1-8-24-46(37(50)41-27(2)28-18-12-9-13-19-28)44-34(47)33-31-30(39(31,6)7)25-45(33)35(48)32(29-20-14-10-15-21-29)42-36(49)43-40(22-16-11-17-23-40)26-53(51,52)38(3,4)5/h9,12-13,18-19,27,29-33H,8,10-11,14-17,20-26H2,1-7H3,(H,41,50)(H,44,47)(H2,42,43,49)/t27-,30-,31-,32-,33-/m0/s1.

What are the key properties of 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea?

1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea has a molecular weight of 757.06 g/mol, XLogP of 5.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea is sourced from PubChem (CID 70901292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).