benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

C35H39F6N3O7 — CID 175290722

IUPACbenzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC(CCCCN(Cc1ccccc1)C(=O)O)C(=O)N(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C35H39F6N3O7/c1-33(2,3)51-31(46)42-29(11-7-8-20-43(32(47)48)21-24-9-5-4-6-10-24)30(45)44(22-25-12-16-27(17-13-25)49-34(36,37)38)23-26-14-18-28(19-15-26)50-35(39,40)41/h4-6,9-10,12-19,29H,7-8,11,20-23H2,1-3H3,(H,42,46)(H,47,48)
InChIKeyWXNFGCLDIVUNLL-UHFFFAOYSA-N
MW727.70 g/mol
LogP8.26
Rot. Bonds15

About benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (PubChem CID 175290722) has the molecular formula C35H39F6N3O7 and a molecular weight of 727.70 g/mol. Its IUPAC name is benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
PubChem CID175290722
Molecular FormulaC35H39F6N3O7
Molecular Weight727.70 g/mol
Exact Mass727.27
IUPAC Namebenzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC(CCCCN(Cc1ccccc1)C(=O)O)C(=O)N(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C35H39F6N3O7/c1-33(2,3)51-31(46)42-29(11-7-8-20-43(32(47)48)21-24-9-5-4-6-10-24)30(45)44(22-25-12-16-27(17-13-25)49-34(36,37)38)23-26-14-18-28(19-15-26)50-35(39,40)41/h4-6,9-10,12-19,29H,7-8,11,20-23H2,1-3H3,(H,42,46)(H,47,48)
InChIKeyWXNFGCLDIVUNLL-UHFFFAOYSA-N
XLogP8.26
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.70
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 146235954
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 123808006
tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate
CID 102454959
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113524
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 175290691
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
CID 59693752

Frequently Asked Questions

What is the IUPAC name of benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The IUPAC name of benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (CID 175290722) is benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The canonical SMILES for benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is CC(C)(C)OC(=O)NC(CCCCN(Cc1ccccc1)C(=O)O)C(=O)N(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The InChIKey is WXNFGCLDIVUNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N3O7/c1-33(2,3)51-31(46)42-29(11-7-8-20-43(32(47)48)21-24-9-5-4-6-10-24)30(45)44(22-25-12-16-27(17-13-25)49-34(36,37)38)23-26-14-18-28(19-15-26)50-35(39,40)41/h4-6,9-10,12-19,29H,7-8,11,20-23H2,1-3H3,(H,42,46)(H,47,48).
What are the key properties of benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid has a molecular weight of 727.70 g/mol, XLogP of 8.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 175290722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).