2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid

C31H39N3O8S — CID 88558125

IUPAC2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H39N3O8S/c35-27(33-25(30(39)40)15-16-28(36)37)14-4-2-1-3-9-17-32-29(38)26(19-43)34-31(41)42-18-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,24-26,43H,1-4,9,14-19H2,(H,32,38)(H,33,35)(H,34,41)(H,36,37)(H,39,40)
InChIKeyQMSNWHBXTPXIGP-UHFFFAOYSA-N
MW613.73 g/mol
LogP3.71
Rot. Bonds18

About 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid

2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid (PubChem CID 88558125) has the molecular formula C31H39N3O8S and a molecular weight of 613.73 g/mol. Its IUPAC name is 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
PubChem CID88558125
Molecular FormulaC31H39N3O8S
Molecular Weight613.73 g/mol
Exact Mass613.25
IUPAC Name2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H39N3O8S/c35-27(33-25(30(39)40)15-16-28(36)37)14-4-2-1-3-9-17-32-29(38)26(19-43)34-31(41)42-18-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,24-26,43H,1-4,9,14-19H2,(H,32,38)(H,33,35)(H,34,41)(H,36,37)(H,39,40)
InChIKeyQMSNWHBXTPXIGP-UHFFFAOYSA-N
XLogP3.71
TPSA171.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
CID 158101059
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
4-[[1-(ethylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 166964497
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid?
The IUPAC name of 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid (CID 88558125) is 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid?
The canonical SMILES for 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)CCCCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid?
The InChIKey is QMSNWHBXTPXIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O8S/c35-27(33-25(30(39)40)15-16-28(36)37)14-4-2-1-3-9-17-32-29(38)26(19-43)34-31(41)42-18-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,24-26,43H,1-4,9,14-19H2,(H,32,38)(H,33,35)(H,34,41)(H,36,37)(H,39,40).
What are the key properties of 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid?
2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid has a molecular weight of 613.73 g/mol, XLogP of 3.71, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid is sourced from PubChem (CID 88558125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).