tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane

C45H60N4O5 — CID 145099109

About tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane

tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane (PubChem CID 145099109) has the molecular formula C45H60N4O5 and a molecular weight of 737.00 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane
• PubChem CID: 145099109
• Molecular Formula: C45H60N4O5
• Molecular Weight: 737.00 g/mol
• Exact Mass: 736.46
• IUPAC Name: tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane
• SMILES: CC.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCC(=O)OC(C)(C)C)cc3)nc2)cc1
• InChI: InChI=1S/C43H54N4O5.C2H6/c1-8-9-10-11-12-25-51-36-23-19-31(20-24-36)34-27-44-39(45-28-34)32-15-13-30(14-16-32)26-37(41(50)46-29-38(48)52-43(5,6)7)47-40(49)33-17-21-35(22-18-33)42(2,3)4;1-2/h13-24,27-28,37H,8-12,25-26,29H2,1-7H3,(H,46,50)(H,47,49);1-2H3
• InChIKey: IHDDPTHGQBIWOI-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.00
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane?

The IUPAC name of tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane (CID 145099109) is tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane.

What is the SMILES notation for tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane?

The canonical SMILES for tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane is CC.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCC(=O)OC(C)(C)C)cc3)nc2)cc1.

What is the InChIKey of tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane?

The InChIKey is IHDDPTHGQBIWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O5.C2H6/c1-8-9-10-11-12-25-51-36-23-19-31(20-24-36)34-27-44-39(45-28-34)32-15-13-30(14-16-32)26-37(41(50)46-29-38(48)52-43(5,6)7)47-40(49)33-17-21-35(22-18-33)42(2,3)4;1-2/h13-24,27-28,37H,8-12,25-26,29H2,1-7H3,(H,46,50)(H,47,49);1-2H3.

What are the key properties of tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane?

tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane has a molecular weight of 737.00 g/mol, XLogP of 9.28, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane is sourced from PubChem (CID 145099109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).