benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate

C30H33N3O6 — CID 102080822

IUPACbenzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(NC1CC(NC(=O)OCc2ccccc2)CC(NC(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C30H33N3O6/c34-28(37-19-22-10-4-1-5-11-22)31-25-16-26(32-29(35)38-20-23-12-6-2-7-13-23)18-27(17-25)33-30(36)39-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyPGSJPWVJKMIOJT-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.06
Rot. Bonds9

About benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 102080822) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
PubChem CID102080822
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Namebenzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(NC1CC(NC(=O)OCc2ccccc2)CC(NC(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C30H33N3O6/c34-28(37-19-22-10-4-1-5-11-22)31-25-16-26(32-29(35)38-20-23-12-6-2-7-13-23)18-27(17-25)33-30(36)39-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyPGSJPWVJKMIOJT-UHFFFAOYSA-N
XLogP5.06
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 177035256
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CID 107850007
benzyl N-[3-[(3-amino-3-oxopropyl)amino]cyclobutyl]carbamate
CID 103392992
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[3-(2-aminoethyl)cyclobutyl]carbamate
CID 176910998
benzyl N-[3-[(2-hydroxyphenyl)methylamino]cyclobutyl]carbamate
CID 103393812
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]propanoate
CID 103393109
benzyl N-[3-(1-hydroxypropan-2-ylamino)cyclobutyl]carbamate
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benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate (CID 102080822) is benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate is O=C(NC1CC(NC(=O)OCc2ccccc2)CC(NC(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is PGSJPWVJKMIOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c34-28(37-19-22-10-4-1-5-11-22)31-25-16-26(32-29(35)38-20-23-12-6-2-7-13-23)18-27(17-25)33-30(36)39-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 531.61 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 102080822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).