tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate

C39H44ClN9O7 — CID 175509769

About tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate

tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate (PubChem CID 175509769) has the molecular formula C39H44ClN9O7 and a molecular weight of 786.29 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate
• PubChem CID: 175509769
• Molecular Formula: C39H44ClN9O7
• Molecular Weight: 786.29 g/mol
• Exact Mass: 785.31
• IUPAC Name: tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccc(N3CCN(C4CCC(O)CC4)CC3=O)cc2)NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C39H44ClN9O7/c1-39(2,3)56-38(55)25-6-9-27(10-7-25)42-35(52)32(44-37(54)36(53)43-31-21-26(40)8-17-33(31)49-23-41-45-46-49)20-24-4-11-29(12-5-24)48-19-18-47(22-34(48)51)28-13-15-30(50)16-14-28/h4-12,17,21,23,28,30,32,50H,13-16,18-20,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,54)
• InChIKey: VAGBZMVIZFMHJA-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.29
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate (CID 175509769) is tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccc(N3CCN(C4CCC(O)CC4)CC3=O)cc2)NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate?

The InChIKey is VAGBZMVIZFMHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN9O7/c1-39(2,3)56-38(55)25-6-9-27(10-7-25)42-35(52)32(44-37(54)36(53)43-31-21-26(40)8-17-33(31)49-23-41-45-46-49)20-24-4-11-29(12-5-24)48-19-18-47(22-34(48)51)28-13-15-30(50)16-14-28/h4-12,17,21,23,28,30,32,50H,13-16,18-20,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,54).

What are the key properties of tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate?

tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate has a molecular weight of 786.29 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate is sourced from PubChem (CID 175509769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).