3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid

C36H44N4O11S — CID 89140306

IUPAC3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(=O)SCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C36H44N4O11S/c1-22(42)52-17-9-14-29(40-36(50)51-21-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)34(48)37-16-8-2-3-15-31(43)39-30(19-33(46)47)35(49)38-23(20-41)18-32(44)45/h4-7,10-13,20,23,28-30H,2-3,8-9,14-19,21H2,1H3,(H,37,48)(H,38,49)(H,39,43)(H,40,50)(H,44,45)(H,46,47)
InChIKeyXDBYFDKVOZRVOV-UHFFFAOYSA-N
MW740.83 g/mol
LogP2.75
Rot. Bonds22

About 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid

3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 89140306) has the molecular formula C36H44N4O11S and a molecular weight of 740.83 g/mol. Its IUPAC name is 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid
PubChem CID89140306
Molecular FormulaC36H44N4O11S
Molecular Weight740.83 g/mol
Exact Mass740.27
IUPAC Name3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid
SMILESCC(=O)SCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C36H44N4O11S/c1-22(42)52-17-9-14-29(40-36(50)51-21-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)34(48)37-16-8-2-3-15-31(43)39-30(19-33(46)47)35(49)38-23(20-41)18-32(44)45/h4-7,10-13,20,23,28-30H,2-3,8-9,14-19,21H2,1H3,(H,37,48)(H,38,49)(H,39,43)(H,40,50)(H,44,45)(H,46,47)
InChIKeyXDBYFDKVOZRVOV-UHFFFAOYSA-N
XLogP2.75
TPSA234.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.83
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125
4-[[1-(ethylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 166964497
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
9H-fluoren-9-ylmethyl N-[1-[[1-[[6-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]amino]-6-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71312617
9H-fluoren-9-ylmethyl N-[6-[[6-[[1-[[1-[[1-[[1-[[1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809123
S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
CID 23597232
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
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid (CID 89140306) is 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid is CC(=O)SCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is XDBYFDKVOZRVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O11S/c1-22(42)52-17-9-14-29(40-36(50)51-21-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28)34(48)37-16-8-2-3-15-31(43)39-30(19-33(46)47)35(49)38-23(20-41)18-32(44)45/h4-7,10-13,20,23,28-30H,2-3,8-9,14-19,21H2,1H3,(H,37,48)(H,38,49)(H,39,43)(H,40,50)(H,44,45)(H,46,47).
What are the key properties of 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid?
3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 740.83 g/mol, XLogP of 2.75, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 89140306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).