(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate

C60H106N2O14 — CID 177121101

About (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate

(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 177121101) has the molecular formula C60H106N2O14 and a molecular weight of 1079.51 g/mol. Its IUPAC name is (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 177121101
• Molecular Formula: C60H106N2O14
• Molecular Weight: 1079.51 g/mol
• Exact Mass: 1078.76
• IUPAC Name: (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@@H]1CC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OC1CCCN(C)CC1
• InChI: InChI=1S/C60H106N2O14/c1-6-10-14-18-22-26-32-54(63)70-43-49(44-71-55(64)33-27-23-19-15-11-7-2)41-58(67)74-47-51-36-37-52(62(51)60(69)76-53-31-30-39-61(5)40-38-53)48-75-59(68)42-50(45-72-56(65)34-28-24-20-16-12-8-3)46-73-57(66)35-29-25-21-17-13-9-4/h49-53H,6-48H2,1-5H3/t51-,52-,53?/m0/s1
• InChIKey: OSHWCGJKBCQUJH-VGYUXNHPSA-N
• XLogP: 12.71
• TPSA: 190.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.51
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate (CID 177121101) is (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@@H]1CC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OC1CCCN(C)CC1.

What is the InChIKey of (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is OSHWCGJKBCQUJH-VGYUXNHPSA-N. The full InChI is InChI=1S/C60H106N2O14/c1-6-10-14-18-22-26-32-54(63)70-43-49(44-71-55(64)33-27-23-19-15-11-7-2)41-58(67)74-47-51-36-37-52(62(51)60(69)76-53-31-30-39-61(5)40-38-53)48-75-59(68)42-50(45-72-56(65)34-28-24-20-16-12-8-3)46-73-57(66)35-29-25-21-17-13-9-4/h49-53H,6-48H2,1-5H3/t51-,52-,53?/m0/s1.

What are the key properties of (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 1079.51 g/mol, XLogP of 12.71, 45 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177121101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).