[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate

C38H54N2O5 — CID 159552388

IUPAC[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate
SMILESO=CCCCCCNC(=O)CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(COC=O)c1ccccc1-2
InChIInChI=1S/C38H54N2O5/c41-27-19-13-12-18-26-39-37(43)22-14-10-8-6-4-2-1-3-5-7-9-11-15-23-38(44)40-31-24-25-34-32-20-16-17-21-33(32)36(29-45-30-42)35(34)28-31/h16-17,20-21,24-25,27-28,30,36H,1-15,18-19,22-23,26,29H2,(H,39,43)(H,40,44)
InChIKeySQQJVMLQATZWHI-UHFFFAOYSA-N
MW618.86 g/mol
LogP8.64
Rot. Bonds26

About [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate

[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate (PubChem CID 159552388) has the molecular formula C38H54N2O5 and a molecular weight of 618.86 g/mol. Its IUPAC name is [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate.

Molecular Properties

Compound Name[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate
PubChem CID159552388
Molecular FormulaC38H54N2O5
Molecular Weight618.86 g/mol
Exact Mass618.40
IUPAC Name[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate
SMILESO=CCCCCCNC(=O)CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(COC=O)c1ccccc1-2
InChIInChI=1S/C38H54N2O5/c41-27-19-13-12-18-26-39-37(43)22-14-10-8-6-4-2-1-3-5-7-9-11-15-23-38(44)40-31-24-25-34-32-20-16-17-21-33(32)36(29-45-30-42)35(34)28-31/h16-17,20-21,24-25,27-28,30,36H,1-15,18-19,22-23,26,29H2,(H,39,43)(H,40,44)
InChIKeySQQJVMLQATZWHI-UHFFFAOYSA-N
XLogP8.64
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide
CID 158176978
[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 162214736
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 159938128
8-oxo-N-phenyloctanamide
CID 15739209
9-(formyloxymethyl)-9H-fluorene-2-sulfonic acid
CID 18680044
6-oxo-N-phenylhexanamide
CID 19422082
ethyl 2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]acetate
CID 141178701
9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate
CID 67477354
[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90723199
N-(9-formyl-9H-fluoren-2-yl)propanamide
CID 89102901
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295

Frequently Asked Questions

What is the IUPAC name of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate?
The IUPAC name of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate (CID 159552388) is [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate.
What is the SMILES notation for [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate?
The canonical SMILES for [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate is O=CCCCCCNC(=O)CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(COC=O)c1ccccc1-2.
What is the InChIKey of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate?
The InChIKey is SQQJVMLQATZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N2O5/c41-27-19-13-12-18-26-39-37(43)22-14-10-8-6-4-2-1-3-5-7-9-11-15-23-38(44)40-31-24-25-34-32-20-16-17-21-33(32)36(29-45-30-42)35(34)28-31/h16-17,20-21,24-25,27-28,30,36H,1-15,18-19,22-23,26,29H2,(H,39,43)(H,40,44).
What are the key properties of [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate?
[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate has a molecular weight of 618.86 g/mol, XLogP of 8.64, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate is sourced from PubChem (CID 159552388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).