benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

C26H34FN3O5 — CID 118411607

IUPACbenzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C26H34FN3O5/c1-26(2,3)35-25(33)30-22(23(31)29-17-20-12-9-13-21(27)16-20)14-7-8-15-28-24(32)34-18-19-10-5-4-6-11-19/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyWYPLZIYQYMUAOR-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.43
Rot. Bonds11

About benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (PubChem CID 118411607) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
PubChem CID118411607
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC Namebenzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C26H34FN3O5/c1-26(2,3)35-25(33)30-22(23(31)29-17-20-12-9-13-21(27)16-20)14-7-8-15-28-24(32)34-18-19-10-5-4-6-11-19/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyWYPLZIYQYMUAOR-UHFFFAOYSA-N
XLogP4.43
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.43
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

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
benzyl N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (CID 118411607) is benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1cccc(F)c1.
What is the InChIKey of benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The InChIKey is WYPLZIYQYMUAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-26(2,3)35-25(33)30-22(23(31)29-17-20-12-9-13-21(27)16-20)14-7-8-15-28-24(32)34-18-19-10-5-4-6-11-19/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate has a molecular weight of 487.57 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 118411607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).