ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate

C27H44N4O5 — CID 67755604

About ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate

ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate (PubChem CID 67755604) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate
• PubChem CID: 67755604
• Molecular Formula: C27H44N4O5
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.33
• IUPAC Name: ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CN(C(=O)OCC)Cc2ccccc21
• InChI: InChI=1S/C27H44N4O5/c1-6-8-13-29-25(34)19(3)14-23(32)21(28)15-27(4,5)16-24(33)31-18-30(26(35)36-7-2)17-20-11-9-10-12-22(20)31/h9-12,19,21,23,32H,6-8,13-18,28H2,1-5H3,(H,29,34)/t19-,21+,23+/m1/s1
• InChIKey: BMSBQDPXLDFVOR-NWSQWKLXSA-N
• XLogP: 3.39
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.39
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 ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate?

The IUPAC name of ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate (CID 67755604) is ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CN(C(=O)OCC)Cc2ccccc21.

What is the InChIKey of ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate?

The InChIKey is BMSBQDPXLDFVOR-NWSQWKLXSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-6-8-13-29-25(34)19(3)14-23(32)21(28)15-27(4,5)16-24(33)31-18-30(26(35)36-7-2)17-20-11-9-10-12-22(20)31/h9-12,19,21,23,32H,6-8,13-18,28H2,1-5H3,(H,29,34)/t19-,21+,23+/m1/s1.

What are the key properties of ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate?

ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate is sourced from PubChem (CID 67755604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).