2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid

C43H40N2O8 — CID 25002276

IUPAC2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid
SMILESCOC(=O)N(C(CCCCn1cccc1CCC(=O)OC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H40N2O8/c1-51-42(49)45(40-35-20-8-6-16-31(35)32-17-7-9-21-36(32)40)38(41(47)48)22-10-11-25-44-26-12-13-28(44)23-24-39(46)53-43(50)52-27-37-33-18-4-2-14-29(33)30-15-3-5-19-34(30)37/h2-9,12-21,26,37-38,40H,10-11,22-25,27H2,1H3,(H,47,48)
InChIKeyZNKUPKCSIGVCIX-UHFFFAOYSA-N
MW712.80 g/mol
LogP8.37
Rot. Bonds13

About 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid

2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid (PubChem CID 25002276) has the molecular formula C43H40N2O8 and a molecular weight of 712.80 g/mol. Its IUPAC name is 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid
PubChem CID25002276
Molecular FormulaC43H40N2O8
Molecular Weight712.80 g/mol
Exact Mass712.28
IUPAC Name2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid
SMILESCOC(=O)N(C(CCCCn1cccc1CCC(=O)OC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H40N2O8/c1-51-42(49)45(40-35-20-8-6-16-31(35)32-17-7-9-21-36(32)40)38(41(47)48)22-10-11-25-44-26-12-13-28(44)23-24-39(46)53-43(50)52-27-37-33-18-4-2-14-29(33)30-15-3-5-19-34(30)37/h2-9,12-21,26,37-38,40H,10-11,22-25,27H2,1H3,(H,47,48)
InChIKeyZNKUPKCSIGVCIX-UHFFFAOYSA-N
XLogP8.37
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid
CID 68958422
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate
CID 69298741
(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
CID 144717738
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 68886027
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
CID 155906592

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid?
The IUPAC name of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid (CID 25002276) is 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid is COC(=O)N(C(CCCCn1cccc1CCC(=O)OC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid?
The InChIKey is ZNKUPKCSIGVCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N2O8/c1-51-42(49)45(40-35-20-8-6-16-31(35)32-17-7-9-21-36(32)40)38(41(47)48)22-10-11-25-44-26-12-13-28(44)23-24-39(46)53-43(50)52-27-37-33-18-4-2-14-29(33)30-15-3-5-19-34(30)37/h2-9,12-21,26,37-38,40H,10-11,22-25,27H2,1H3,(H,47,48).
What are the key properties of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid?
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid has a molecular weight of 712.80 g/mol, XLogP of 8.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 25002276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).