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

C41H52N4O5 — CID 144758592

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

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane (PubChem CID 144758592) has the molecular formula C41H52N4O5 and a molecular weight of 680.89 g/mol. Its IUPAC name is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane
• PubChem CID: 144758592
• Molecular Formula: C41H52N4O5
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.39
• IUPAC Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane
• SMILES: CC.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCC(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C39H46N4O5.C2H6/c1-5-6-7-8-9-22-48-33-20-16-28(17-21-33)31-24-40-36(41-25-31)29-12-10-27(11-13-29)23-34(38(47)42-26-35(44)45)43-37(46)30-14-18-32(19-15-30)39(2,3)4;1-2/h10-21,24-25,34H,5-9,22-23,26H2,1-4H3,(H,42,47)(H,43,46)(H,44,45);1-2H3
• InChIKey: CSPPZTYTEFSCSV-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane (CID 144758592) is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane.

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

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

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

The InChIKey is CSPPZTYTEFSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O5.C2H6/c1-5-6-7-8-9-22-48-33-20-16-28(17-21-33)31-24-40-36(41-25-31)29-12-10-27(11-13-29)23-34(38(47)42-26-35(44)45)43-37(46)30-14-18-32(19-15-30)39(2,3)4;1-2/h10-21,24-25,34H,5-9,22-23,26H2,1-4H3,(H,42,47)(H,43,46)(H,44,45);1-2H3.

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

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane has a molecular weight of 680.89 g/mol, XLogP of 8.03, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane is sourced from PubChem (CID 144758592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).