(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-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

C39H57N7O7 — CID 15956024

About (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-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-cyclopropyl-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 15956024) has the molecular formula C39H57N7O7 and a molecular weight of 735.93 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-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-cyclopropyl-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: 15956024
• Molecular Formula: C39H57N7O7
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.43
• IUPAC Name: (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-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(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C39H57N7O7/c1-39(2,3)44-38(53)43-31(25-14-10-7-11-15-25)37(52)46-27-19-18-26(21-27)32(46)34(49)41-28(20-23-16-17-23)33(48)35(50)40-22-29(47)42-30(36(51)45(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,40,50)(H,41,49)(H,42,47)(H2,43,44,53)/t26?,27?,28?,30-,31-,32-/m0/s1
• InChIKey: FJEAZKCECWSFQB-DOCQBQAVSA-N
• XLogP: 2.33
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	2.33
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-cyclopropyl-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-cyclopropyl-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 15956024) is (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(CC1CC1)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-cyclopropyl-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 FJEAZKCECWSFQB-DOCQBQAVSA-N. The full InChI is InChI=1S/C39H57N7O7/c1-39(2,3)44-38(53)43-31(25-14-10-7-11-15-25)37(52)46-27-19-18-26(21-27)32(46)34(49)41-28(20-23-16-17-23)33(48)35(50)40-22-29(47)42-30(36(51)45(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,40,50)(H,41,49)(H,42,47)(H2,43,44,53)/t26?,27?,28?,30-,31-,32-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-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-cyclopropyl-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 735.93 g/mol, XLogP of 2.33, 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-cyclopropyl-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 15956024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).