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

C50H77N3O10 — CID 155263953

IUPAC2-(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
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(O)OC(C)(C)C
InChIInChI=1S/C50H77N3O10/c1-49(2,3)62-45(56)31-18-16-14-12-10-8-7-9-11-13-15-17-30-44(55)52-42(47(59)63-50(4,5)6)32-33-43(54)51-34-24-23-29-41(46(57)58)53-48(60)61-35-40-38-27-21-19-25-36(38)37-26-20-22-28-39(37)40/h19-22,25-28,40-42,47,59H,7-18,23-24,29-35H2,1-6H3,(H,51,54)(H,52,55)(H,53,60)(H,57,58)
InChIKeyTTYIWPURBFXDEQ-UHFFFAOYSA-N
MW880.18 g/mol
LogP9.47
Rot. Bonds30

About 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

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 (PubChem CID 155263953) has the molecular formula C50H77N3O10 and a molecular weight of 880.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155263953
Molecular FormulaC50H77N3O10
Molecular Weight880.18 g/mol
Exact Mass879.56
IUPAC Name2-(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
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(O)OC(C)(C)C
InChIInChI=1S/C50H77N3O10/c1-49(2,3)62-45(56)31-18-16-14-12-10-8-7-9-11-13-15-17-30-44(55)52-42(47(59)63-50(4,5)6)32-33-43(54)51-34-24-23-29-41(46(57)58)53-48(60)61-35-40-38-27-21-19-25-36(38)37-26-20-22-28-39(37)40/h19-22,25-28,40-42,47,59H,7-18,23-24,29-35H2,1-6H3,(H,51,54)(H,52,55)(H,53,60)(H,57,58)
InChIKeyTTYIWPURBFXDEQ-UHFFFAOYSA-N
XLogP9.47
TPSA189.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.18
LogP ≤ 59.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
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-[[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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736229
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid
CID 155885797
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 171541580
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 88579622
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=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-hydroxy-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanoyl]amino]hexanoic acid?
The InChIKey is TTYIWPURBFXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H77N3O10/c1-49(2,3)62-45(56)31-18-16-14-12-10-8-7-9-11-13-15-17-30-44(55)52-42(47(59)63-50(4,5)6)32-33-43(54)51-34-24-23-29-41(46(57)58)53-48(60)61-35-40-38-27-21-19-25-36(38)37-26-20-22-28-39(37)40/h19-22,25-28,40-42,47,59H,7-18,23-24,29-35H2,1-6H3,(H,51,54)(H,52,55)(H,53,60)(H,57,58).
What are the key properties of 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?
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 has a molecular weight of 880.18 g/mol, XLogP of 9.47, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155263953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).