[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid

C30H31N3O7 — CID 154451109

IUPAC[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
SMILESO=C(O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H31N3O7/c34-27(26(16-8-9-17-31-28(35)36)32-29(37)39-18-20-10-2-1-3-11-20)33-30(38)40-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26,31H,8-9,16-19H2,(H,32,37)(H,35,36)(H,33,34,38)
InChIKeyDAZCHDUSUIESJC-UHFFFAOYSA-N
MW545.59 g/mol
LogP4.78
Rot. Bonds11

About [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid

[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid (PubChem CID 154451109) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid.

Molecular Properties

Compound Name[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
PubChem CID154451109
Molecular FormulaC30H31N3O7
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
SMILESO=C(O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H31N3O7/c34-27(26(16-8-9-17-31-28(35)36)32-29(37)39-18-20-10-2-1-3-11-20)33-30(38)40-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26,31H,8-9,16-19H2,(H,32,37)(H,35,36)(H,33,34,38)
InChIKeyDAZCHDUSUIESJC-UHFFFAOYSA-N
XLogP4.78
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid with MolForge

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Related Compounds

benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 57268577
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
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 162412490
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
tert-butyl (2R,4S)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]octanoate
CID 175983364
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 71101129

Frequently Asked Questions

What is the IUPAC name of [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid?
The IUPAC name of [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid (CID 154451109) is [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid.
What is the SMILES notation for [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid?
The canonical SMILES for [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid is O=C(O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid?
The InChIKey is DAZCHDUSUIESJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c34-27(26(16-8-9-17-31-28(35)36)32-29(37)39-18-20-10-2-1-3-11-20)33-30(38)40-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26,31H,8-9,16-19H2,(H,32,37)(H,35,36)(H,33,34,38).
What are the key properties of [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid?
[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid has a molecular weight of 545.59 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid is sourced from PubChem (CID 154451109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).