benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C34H36N2O6 — CID 22905759

IUPACbenzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(NC(CC(c1ccccc1)C(CO)NC(=O)OCc1ccccc1)C(O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36N2O6/c37-22-31(36-34(40)42-24-26-15-7-2-8-16-26)29(27-17-9-3-10-18-27)21-30(32(38)28-19-11-4-12-20-28)35-33(39)41-23-25-13-5-1-6-14-25/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40)
InChIKeyDACXCQHPKJJZQP-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.48
Rot. Bonds13

About benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 22905759) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID22905759
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Namebenzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(NC(CC(c1ccccc1)C(CO)NC(=O)OCc1ccccc1)C(O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36N2O6/c37-22-31(36-34(40)42-24-26-15-7-2-8-16-26)29(27-17-9-3-10-18-27)21-30(32(38)28-19-11-4-12-20-28)35-33(39)41-23-25-13-5-1-6-14-25/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40)
InChIKeyDACXCQHPKJJZQP-UHFFFAOYSA-N
XLogP5.48
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 57062651
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 22905759) is benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is O=C(NC(CC(c1ccccc1)C(CO)NC(=O)OCc1ccccc1)C(O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is DACXCQHPKJJZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O6/c37-22-31(36-34(40)42-24-26-15-7-2-8-16-26)29(27-17-9-3-10-18-27)21-30(32(38)28-19-11-4-12-20-28)35-33(39)41-23-25-13-5-1-6-14-25/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40).
What are the key properties of benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 568.67 g/mol, XLogP of 5.48, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 22905759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).