benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate

C25H26FN3O4 — CID 86659466

IUPACbenzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate
SMILESN[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FN3O4/c26-19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)29-24(30)23(27)7-4-16-28-25(31)32-17-18-5-2-1-3-6-18/h1-3,5-6,8-15,23H,4,7,16-17,27H2,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyAOHWTRHQAZLPQG-QHCPKHFHSA-N
MW451.50 g/mol
LogP4.59
Rot. Bonds10

About benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate

benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate (PubChem CID 86659466) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate
PubChem CID86659466
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Namebenzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate
SMILESN[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FN3O4/c26-19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)29-24(30)23(27)7-4-16-28-25(31)32-17-18-5-2-1-3-6-18/h1-3,5-6,8-15,23H,4,7,16-17,27H2,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyAOHWTRHQAZLPQG-QHCPKHFHSA-N
XLogP4.59
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(4-fluorophenoxy)phenyl]-5-phenylpentanamide
CID 67009207
benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate
CID 166896895
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
CID 67010614
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate
CID 91032523
benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
CID 131722058
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate (CID 86659466) is benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate is N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate?
The InChIKey is AOHWTRHQAZLPQG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)29-24(30)23(27)7-4-16-28-25(31)32-17-18-5-2-1-3-6-18/h1-3,5-6,8-15,23H,4,7,16-17,27H2,(H,28,31)(H,29,30)/t23-/m0/s1.
What are the key properties of benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate?
benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate has a molecular weight of 451.50 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate is sourced from PubChem (CID 86659466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).