3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid

C26H27N3O5 — CID 165461251

IUPAC3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid
SMILESN#CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C26H27N3O5/c27-12-6-5-11-23(24(30)28-17-13-16(14-17)25(31)32)29-26(33)34-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,16-17,22-23H,5-6,11,13-15H2,(H,28,30)(H,29,33)(H,31,32)
InChIKeyTWKNSRSYGHMVAA-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.57
Rot. Bonds9

About 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid

3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 165461251) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID165461251
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid
SMILESN#CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C26H27N3O5/c27-12-6-5-11-23(24(30)28-17-13-16(14-17)25(31)32)29-26(33)34-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,16-17,22-23H,5-6,11,13-15H2,(H,28,30)(H,29,33)(H,31,32)
InChIKeyTWKNSRSYGHMVAA-UHFFFAOYSA-N
XLogP3.57
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(3-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 165461212
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclobutane-1-carboxylic acid
CID 165461494
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165479063
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid (CID 165461251) is 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid is N#CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is TWKNSRSYGHMVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c27-12-6-5-11-23(24(30)28-17-13-16(14-17)25(31)32)29-26(33)34-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,16-17,22-23H,5-6,11,13-15H2,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid?
3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 165461251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).