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

C46H62N4O5 — CID 145098999

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

tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane (PubChem CID 145098999) has the molecular formula C46H62N4O5 and a molecular weight of 751.03 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane
• PubChem CID: 145098999
• Molecular Formula: C46H62N4O5
• Molecular Weight: 751.03 g/mol
• Exact Mass: 750.47
• IUPAC Name: tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane
• SMILES: CC.CC(C)CCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)OC(C)(C)C)cc3)nc2)cc1
• InChI: InChI=1S/C44H56N4O5.C2H6/c1-30(2)11-9-10-26-52-37-22-18-32(19-23-37)35-28-46-40(47-29-35)33-14-12-31(13-15-33)27-38(42(51)45-25-24-39(49)53-44(6,7)8)48-41(50)34-16-20-36(21-17-34)43(3,4)5;1-2/h12-23,28-30,38H,9-11,24-27H2,1-8H3,(H,45,51)(H,48,50);1-2H3
• InChIKey: AQGJFFRHPWQVGW-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.03
LogP ≤ 5	9.53
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 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane?

The IUPAC name of tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane (CID 145098999) is tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane.

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

The canonical SMILES for tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane is CC.CC(C)CCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)OC(C)(C)C)cc3)nc2)cc1.

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

The InChIKey is AQGJFFRHPWQVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4O5.C2H6/c1-30(2)11-9-10-26-52-37-22-18-32(19-23-37)35-28-46-40(47-29-35)33-14-12-31(13-15-33)27-38(42(51)45-25-24-39(49)53-44(6,7)8)48-41(50)34-16-20-36(21-17-34)43(3,4)5;1-2/h12-23,28-30,38H,9-11,24-27H2,1-8H3,(H,45,51)(H,48,50);1-2H3.

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

tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane has a molecular weight of 751.03 g/mol, XLogP of 9.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane is sourced from PubChem (CID 145098999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).