2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid

C51H75N3O11S — CID 121482261

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)C(=O)CCCCCCCSCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C51H75N3O11S/c1-50(2,3)64-47(60)42(53-45(57)29-14-10-8-12-22-34-66-33-21-11-7-9-13-28-43(55)48(61)65-51(4,5)6)30-31-44(56)52-32-20-19-27-41(46(58)59)54-49(62)63-35-40-38-25-17-15-23-36(38)37-24-16-18-26-39(37)40/h15-18,23-26,40-42H,7-14,19-22,27-35H2,1-6H3,(H,52,56)(H,53,57)(H,54,62)(H,58,59)
InChIKeyPMMPZTSGWOZYEY-UHFFFAOYSA-N
MW938.24 g/mol
LogP9.20
Rot. Bonds31

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 121482261) has the molecular formula C51H75N3O11S and a molecular weight of 938.24 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid
PubChem CID121482261
Molecular FormulaC51H75N3O11S
Molecular Weight938.24 g/mol
Exact Mass937.51
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)C(=O)CCCCCCCSCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C51H75N3O11S/c1-50(2,3)64-47(60)42(53-45(57)29-14-10-8-12-22-34-66-33-21-11-7-9-13-28-43(55)48(61)65-51(4,5)6)30-31-44(56)52-32-20-19-27-41(46(58)59)54-49(62)63-35-40-38-25-17-15-23-36(38)37-24-16-18-26-39(37)40/h15-18,23-26,40-42H,7-14,19-22,27-35H2,1-6H3,(H,52,56)(H,53,57)(H,54,62)(H,58,59)
InChIKeyPMMPZTSGWOZYEY-UHFFFAOYSA-N
XLogP9.20
TPSA203.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.24
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[3-[2-[2-[3-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-9-oxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoic acid
CID 121482248
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-hydroxy-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanoyl]amino]hexanoic acid
CID 155263953
(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(tetradecanoylamino)pentanedioate;N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(tetradecanoylamino)pentanoyl]amino]hexanoic acid
CID 158144314
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
ditert-butyl (2S)-2-[[6-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 156756777
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid
CID 155885797
(2S)-6-[[(2S)-2,5-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 171569386

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid (CID 121482261) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid is CC(C)(C)OC(=O)C(=O)CCCCCCCSCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid?
The InChIKey is PMMPZTSGWOZYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N3O11S/c1-50(2,3)64-47(60)42(53-45(57)29-14-10-8-12-22-34-66-33-21-11-7-9-13-28-43(55)48(61)65-51(4,5)6)30-31-44(56)52-32-20-19-27-41(46(58)59)54-49(62)63-35-40-38-25-17-15-23-36(38)37-24-16-18-26-39(37)40/h15-18,23-26,40-42H,7-14,19-22,27-35H2,1-6H3,(H,52,56)(H,53,57)(H,54,62)(H,58,59).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 938.24 g/mol, XLogP of 9.20, 31 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-8,9-dioxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 121482261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).