(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C40H59N7O7 — CID 15956025

About (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 15956025) has the molecular formula C40H59N7O7 and a molecular weight of 749.95 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 15956025
• Molecular Formula: C40H59N7O7
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.45
• IUPAC Name: (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C40H59N7O7/c1-40(2,3)45-39(54)44-32(26-17-10-7-11-18-26)38(53)47-28-20-19-27(22-28)33(47)35(50)42-29(21-24-13-12-14-24)34(49)36(51)41-23-30(48)43-31(37(52)46(4)5)25-15-8-6-9-16-25/h6,8-9,15-16,24,26-29,31-33H,7,10-14,17-23H2,1-5H3,(H,41,51)(H,42,50)(H,43,48)(H2,44,45,54)/t27?,28?,29?,31-,32-,33-/m0/s1
• InChIKey: WJDPCWFIKAZSPS-VHHJZTAKSA-N
• XLogP: 2.72
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
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 (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 15956025) is (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1.

What is the InChIKey of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is WJDPCWFIKAZSPS-VHHJZTAKSA-N. The full InChI is InChI=1S/C40H59N7O7/c1-40(2,3)45-39(54)44-32(26-17-10-7-11-18-26)38(53)47-28-20-19-27(22-28)33(47)35(50)42-29(21-24-13-12-14-24)34(49)36(51)41-23-30(48)43-31(37(52)46(4)5)25-15-8-6-9-16-25/h6,8-9,15-16,24,26-29,31-33H,7,10-14,17-23H2,1-5H3,(H,41,51)(H,42,50)(H,43,48)(H2,44,45,54)/t27?,28?,29?,31-,32-,33-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 749.95 g/mol, XLogP of 2.72, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 15956025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).