5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

C50H76N2O9 — CID 154729016

IUPAC5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)N(C(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C50H76N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-29-37-59-49(57)52(50(58)60-38-30-24-22-20-18-16-14-12-10-8-6-4-2)46(53)36-35-45(47(54)55)51-48(56)61-39-44-42-33-27-25-31-40(42)41-32-26-28-34-43(41)44/h25-28,31-34,44-45H,3-24,29-30,35-39H2,1-2H3,(H,51,56)(H,54,55)
InChIKeyWZPAMUYBXPIRJO-UHFFFAOYSA-N
MW849.16 g/mol
LogP13.26
Rot. Bonds33

About 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 154729016) has the molecular formula C50H76N2O9 and a molecular weight of 849.16 g/mol. Its IUPAC name is 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
PubChem CID154729016
Molecular FormulaC50H76N2O9
Molecular Weight849.16 g/mol
Exact Mass848.56
IUPAC Name5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)N(C(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C50H76N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-29-37-59-49(57)52(50(58)60-38-30-24-22-20-18-16-14-12-10-8-6-4-2)46(53)36-35-45(47(54)55)51-48(56)61-39-44-42-33-27-25-31-40(42)41-32-26-28-34-43(41)44/h25-28,31-34,44-45H,3-24,29-30,35-39H2,1-2H3,(H,51,56)(H,54,55)
InChIKeyWZPAMUYBXPIRJO-UHFFFAOYSA-N
XLogP13.26
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.16
LogP ≤ 513.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154728911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155271432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467

Frequently Asked Questions

What is the IUPAC name of 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (CID 154729016) is 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCOC(=O)N(C(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The InChIKey is WZPAMUYBXPIRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-29-37-59-49(57)52(50(58)60-38-30-24-22-20-18-16-14-12-10-8-6-4-2)46(53)36-35-45(47(54)55)51-48(56)61-39-44-42-33-27-25-31-40(42)41-32-26-28-34-43(41)44/h25-28,31-34,44-45H,3-24,29-30,35-39H2,1-2H3,(H,51,56)(H,54,55).
What are the key properties of 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 849.16 g/mol, XLogP of 13.26, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 154729016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).