naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate

C43H57N5O7 — CID 58846269

About naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate

naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate (PubChem CID 58846269) has the molecular formula C43H57N5O7 and a molecular weight of 755.96 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate
• PubChem CID: 58846269
• Molecular Formula: C43H57N5O7
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.43
• IUPAC Name: naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(C(=O)OCc4ccc5ccccc5c4)CCCCC3)C3CCCCC3)C[C@@H]21
• InChI: InChI=1S/C43H57N5O7/c1-42(2)31-24-48(35(33(31)42)38(51)45-32(36(49)37(44)50)23-26-12-11-13-26)39(52)34(29-15-5-3-6-16-29)46-41(54)47-43(20-9-4-10-21-43)40(53)55-25-27-18-19-28-14-7-8-17-30(28)22-27/h7-8,14,17-19,22,26,29,31-35H,3-6,9-13,15-16,20-21,23-25H2,1-2H3,(H2,44,50)(H,45,51)(H2,46,47,54)/t31-,32?,33-,34-,35-/m0/s1
• InChIKey: SUOPVLQWXIDAEL-UFWOSJMTSA-N
• XLogP: 5.05
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	5.05
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 naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate?

The IUPAC name of naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate (CID 58846269) is naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate.

What is the SMILES notation for naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate?

The canonical SMILES for naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate is CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(C(=O)OCc4ccc5ccccc5c4)CCCCC3)C3CCCCC3)C[C@@H]21.

What is the InChIKey of naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate?

The InChIKey is SUOPVLQWXIDAEL-UFWOSJMTSA-N. The full InChI is InChI=1S/C43H57N5O7/c1-42(2)31-24-48(35(33(31)42)38(51)45-32(36(49)37(44)50)23-26-12-11-13-26)39(52)34(29-15-5-3-6-16-29)46-41(54)47-43(20-9-4-10-21-43)40(53)55-25-27-18-19-28-14-7-8-17-30(28)22-27/h7-8,14,17-19,22,26,29,31-35H,3-6,9-13,15-16,20-21,23-25H2,1-2H3,(H2,44,50)(H,45,51)(H2,46,47,54)/t31-,32?,33-,34-,35-/m0/s1.

What are the key properties of naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate?

naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 755.96 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-ylmethyl 1-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58846269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).