benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate

C27H34F3N3O5 — CID 118411707

IUPACbenzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N3O5/c1-26(2,3)38-25(36)33-22(23(34)32-17-20-12-9-13-21(16-20)27(28,29)30)14-7-8-15-31-24(35)37-18-19-10-5-4-6-11-19/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyJUUZWDAVSKTJFQ-UHFFFAOYSA-N
MW537.58 g/mol
LogP5.31
Rot. Bonds11

About benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate (PubChem CID 118411707) has the molecular formula C27H34F3N3O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
PubChem CID118411707
Molecular FormulaC27H34F3N3O5
Molecular Weight537.58 g/mol
Exact Mass537.25
IUPAC Namebenzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H34F3N3O5/c1-26(2,3)38-25(36)33-22(23(34)32-17-20-12-9-13-21(16-20)27(28,29)30)14-7-8-15-31-24(35)37-18-19-10-5-4-6-11-19/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyJUUZWDAVSKTJFQ-UHFFFAOYSA-N
XLogP5.31
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate with MolForge

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Related Compounds

benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 118411607
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 N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
CID 131722052
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)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
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-[[(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate (CID 118411707) is benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate is CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
The InChIKey is JUUZWDAVSKTJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O5/c1-26(2,3)38-25(36)33-22(23(34)32-17-20-12-9-13-21(16-20)27(28,29)30)14-7-8-15-31-24(35)37-18-19-10-5-4-6-11-19/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate?
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate has a molecular weight of 537.58 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate is sourced from PubChem (CID 118411707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).