3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea

C38H63N7O6 — CID 45273677

About 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea

3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea (PubChem CID 45273677) has the molecular formula C38H63N7O6 and a molecular weight of 713.96 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea
• PubChem CID: 45273677
• Molecular Formula: C38H63N7O6
• Molecular Weight: 713.96 g/mol
• Exact Mass: 713.48
• IUPAC Name: 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea
• SMILES: CCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)C3CCC(C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C38H63N7O6/c1-10-18-45(35(51)39-24-14-12-11-13-15-24)42-30(46)28-27-25(38(27,8)9)20-43(28)33(49)29(37(5,6)7)41-34(50)40-26(36(2,3)4)21-44-31(47)22-16-17-23(19-22)32(44)48/h22-29H,10-21H2,1-9H3,(H,39,51)(H,42,46)(H2,40,41,50)/t22?,23?,25-,26+,27-,28-,29+/m0/s1
• InChIKey: JLAARQBOUSZVKL-DEZMGRNFSA-N
• XLogP: 4.17
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea?

The IUPAC name of 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea (CID 45273677) is 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea.

What is the SMILES notation for 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea?

The canonical SMILES for 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea is CCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)C3CCC(C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)NC1CCCCC1.

What is the InChIKey of 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea?

The InChIKey is JLAARQBOUSZVKL-DEZMGRNFSA-N. The full InChI is InChI=1S/C38H63N7O6/c1-10-18-45(35(51)39-24-14-12-11-13-15-24)42-30(46)28-27-25(38(27,8)9)20-43(28)33(49)29(37(5,6)7)41-34(50)40-26(36(2,3)4)21-44-31(47)22-16-17-23(19-22)32(44)48/h22-29H,10-21H2,1-9H3,(H,39,51)(H,42,46)(H2,40,41,50)/t22?,23?,25-,26+,27-,28-,29+/m0/s1.

What are the key properties of 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea?

3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea has a molecular weight of 713.96 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea is sourced from PubChem (CID 45273677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).