(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C43H59N5O6 — CID 70332890

About (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70332890) has the molecular formula C43H59N5O6 and a molecular weight of 741.97 g/mol. Its IUPAC name is (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70332890
• Molecular Formula: C43H59N5O6
• Molecular Weight: 741.97 g/mol
• Exact Mass: 741.45
• IUPAC Name: (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(Cc2cccc(OCc3ccccc3)c2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C43H59N5O6/c1-41(2,3)36(39(52)48-25-31-33(42(31,4)5)34(48)38(51)45-32(35(49)37(44)50)23-27-16-12-17-27)46-40(53)47-43(20-10-7-11-21-43)24-29-18-13-19-30(22-29)54-26-28-14-8-6-9-15-28/h6,8-9,13-15,18-19,22,27,31-34,36H,7,10-12,16-17,20-21,23-26H2,1-5H3,(H2,44,50)(H,45,51)(H2,46,47,53)/t31?,32?,33-,34-,36+/m0/s1
• InChIKey: LYKLMDSKBVORNM-HIGSPIDVSA-N
• XLogP: 5.44
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70332890) is (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(Cc2cccc(OCc3ccccc3)c2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LYKLMDSKBVORNM-HIGSPIDVSA-N. The full InChI is InChI=1S/C43H59N5O6/c1-41(2,3)36(39(52)48-25-31-33(42(31,4)5)34(48)38(51)45-32(35(49)37(44)50)23-27-16-12-17-27)46-40(53)47-43(20-10-7-11-21-43)24-29-18-13-19-30(22-29)54-26-28-14-8-6-9-15-28/h6,8-9,13-15,18-19,22,27,31-34,36H,7,10-12,16-17,20-21,23-26H2,1-5H3,(H2,44,50)(H,45,51)(H2,46,47,53)/t31?,32?,33-,34-,36+/m0/s1.

What are the key properties of (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 741.97 g/mol, XLogP of 5.44, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70332890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).