9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate

C40H42N4O5 — CID 175804076

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCNC1CN(C(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C40H42N4O5/c1-41-26-22-44(23-26)38(45)37(43-40(47)49-25-36-33-18-8-4-14-29(33)30-15-5-9-19-34(30)36)20-10-11-21-42-39(46)48-24-35-31-16-6-2-12-27(31)28-13-3-7-17-32(28)35/h2-9,12-19,26,35-37,41H,10-11,20-25H2,1H3,(H,42,46)(H,43,47)/t37-/m0/s1
InChIKeyJIIBGVHHEHEFIJ-QNGWXLTQSA-N
MW658.80 g/mol
LogP6.03
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 175804076) has the molecular formula C40H42N4O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate
PubChem CID175804076
Molecular FormulaC40H42N4O5
Molecular Weight658.80 g/mol
Exact Mass658.32
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCNC1CN(C(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C40H42N4O5/c1-41-26-22-44(23-26)38(45)37(43-40(47)49-25-36-33-18-8-4-14-29(33)30-15-5-9-19-34(30)36)20-10-11-21-42-39(46)48-24-35-31-16-6-2-12-27(31)28-13-3-7-17-32(28)35/h2-9,12-19,26,35-37,41H,10-11,20-25H2,1H3,(H,42,46)(H,43,47)/t37-/m0/s1
InChIKeyJIIBGVHHEHEFIJ-QNGWXLTQSA-N
XLogP6.03
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
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
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 175804076) is 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate is CNC1CN(C(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate?
The InChIKey is JIIBGVHHEHEFIJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H42N4O5/c1-41-26-22-44(23-26)38(45)37(43-40(47)49-25-36-33-18-8-4-14-29(33)30-15-5-9-19-34(30)36)20-10-11-21-42-39(46)48-24-35-31-16-6-2-12-27(31)28-13-3-7-17-32(28)35/h2-9,12-19,26,35-37,41H,10-11,20-25H2,1H3,(H,42,46)(H,43,47)/t37-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 658.80 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 175804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).