benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

C34H44F3N5O8 — CID 68830547

IUPACbenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CC(NC(=O)OCc2ccccc2)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H44F3N5O8/c1-32(2,3)49-30(46)41-24-14-12-21(34(35,36)37)16-23(24)28(44)38-18-27(43)40-26-17-22(13-15-25(26)42-31(47)50-33(4,5)6)39-29(45)48-19-20-10-8-7-9-11-20/h7-12,14,16,22,25-26H,13,15,17-19H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)(H,41,46)(H,42,47)
InChIKeyRMQXWMAJTLAXIA-UHFFFAOYSA-N
MW707.75 g/mol
LogP5.64
Rot. Bonds9

About benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (PubChem CID 68830547) has the molecular formula C34H44F3N5O8 and a molecular weight of 707.75 g/mol. Its IUPAC name is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
PubChem CID68830547
Molecular FormulaC34H44F3N5O8
Molecular Weight707.75 g/mol
Exact Mass707.31
IUPAC Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CC(NC(=O)OCc2ccccc2)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H44F3N5O8/c1-32(2,3)49-30(46)41-24-14-12-21(34(35,36)37)16-23(24)28(44)38-18-27(43)40-26-17-22(13-15-25(26)42-31(47)50-33(4,5)6)39-29(45)48-19-20-10-8-7-9-11-20/h7-12,14,16,22,25-26H,13,15,17-19H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)(H,41,46)(H,42,47)
InChIKeyRMQXWMAJTLAXIA-UHFFFAOYSA-N
XLogP5.64
TPSA173.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (CID 68830547) is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CC(NC(=O)OCc2ccccc2)CCC1NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The InChIKey is RMQXWMAJTLAXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N5O8/c1-32(2,3)49-30(46)41-24-14-12-21(34(35,36)37)16-23(24)28(44)38-18-27(43)40-26-17-22(13-15-25(26)42-31(47)50-33(4,5)6)39-29(45)48-19-20-10-8-7-9-11-20/h7-12,14,16,22,25-26H,13,15,17-19H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)(H,41,46)(H,42,47).
What are the key properties of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate has a molecular weight of 707.75 g/mol, XLogP of 5.64, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 68830547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).