[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate

C38H64N4O4 — CID 121333064

About [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate (PubChem CID 121333064) has the molecular formula C38H64N4O4 and a molecular weight of 640.95 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate
• PubChem CID: 121333064
• Molecular Formula: C38H64N4O4
• Molecular Weight: 640.95 g/mol
• Exact Mass: 640.49
• IUPAC Name: [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NCCCCCN=[N+]=[N-])CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C38H64N4O4/c1-27(2)15-12-16-28(3)17-13-18-29(4)19-14-23-38(8)24-22-33-32(7)36(30(5)31(6)37(33)46-38)45-35(44)21-20-34(43)40-25-10-9-11-26-41-42-39/h27-29H,9-26H2,1-8H3,(H,40,43)/t28-,29-,38-/m1/s1
• InChIKey: OYYBQIGANZPXHT-CZVCVAAJSA-N
• XLogP: 10.42
• TPSA: 113.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.95
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate?

The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate (CID 121333064) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate.

What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate?

The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate is Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NCCCCCN=[N+]=[N-])CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate?

The InChIKey is OYYBQIGANZPXHT-CZVCVAAJSA-N. The full InChI is InChI=1S/C38H64N4O4/c1-27(2)15-12-16-28(3)17-13-18-29(4)19-14-23-38(8)24-22-33-32(7)36(30(5)31(6)37(33)46-38)45-35(44)21-20-34(43)40-25-10-9-11-26-41-42-39/h27-29H,9-26H2,1-8H3,(H,40,43)/t28-,29-,38-/m1/s1.

What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate?

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate has a molecular weight of 640.95 g/mol, XLogP of 10.42, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(5-azidopentylamino)-4-oxobutanoate is sourced from PubChem (CID 121333064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).