9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate

C26H32N2O5 — CID 157108550

IUPAC9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate
SMILESCOCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)=O
InChIInChI=1S/C26H32N2O5/c1-18(29)24(13-7-8-15-27-25(30)14-16-32-2)28-26(31)33-17-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,23-24H,7-8,13-17H2,1-2H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyOHKNJAFZJJBSLK-DEOSSOPVSA-N
MW452.55 g/mol
LogP3.81
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate (PubChem CID 157108550) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate
PubChem CID157108550
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate
SMILESCOCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)=O
InChIInChI=1S/C26H32N2O5/c1-18(29)24(13-7-8-15-27-25(30)14-16-32-2)28-26(31)33-17-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,23-24H,7-8,13-17H2,1-2H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyOHKNJAFZJJBSLK-DEOSSOPVSA-N
XLogP3.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
CID 174211125
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 140855910
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2,5-dioxocyclopentyl)oxyamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamate;methane
CID 175775846
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 172529557
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate (CID 157108550) is 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate is COCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate?
The InChIKey is OHKNJAFZJJBSLK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18(29)24(13-7-8-15-27-25(30)14-16-32-2)28-26(31)33-17-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-6,9-12,23-24H,7-8,13-17H2,1-2H3,(H,27,30)(H,28,31)/t24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate has a molecular weight of 452.55 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 157108550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).