benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C34H36N2O6 — CID 10393187

IUPACbenzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36N2O6/c37-31(29(21-25-13-5-1-6-14-25)35-33(39)41-23-27-17-9-3-10-18-27)32(38)30(22-26-15-7-2-8-16-26)36-34(40)42-24-28-19-11-4-12-20-28/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40)/t29-,30-,31+,32+/m0/s1
InChIKeyVHZZMBIUMSGNBP-GASGPIRDSA-N
MW568.67 g/mol
LogP4.78
Rot. Bonds13

About benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 10393187) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID10393187
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Namebenzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36N2O6/c37-31(29(21-25-13-5-1-6-14-25)35-33(39)41-23-27-17-9-3-10-18-27)32(38)30(22-26-15-7-2-8-16-26)36-34(40)42-24-28-19-11-4-12-20-28/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40)/t29-,30-,31+,32+/m0/s1
InChIKeyVHZZMBIUMSGNBP-GASGPIRDSA-N
XLogP4.78
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 10393187) is benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is VHZZMBIUMSGNBP-GASGPIRDSA-N. The full InChI is InChI=1S/C34H36N2O6/c37-31(29(21-25-13-5-1-6-14-25)35-33(39)41-23-27-17-9-3-10-18-27)32(38)30(22-26-15-7-2-8-16-26)36-34(40)42-24-28-19-11-4-12-20-28/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40)/t29-,30-,31+,32+/m0/s1.
What are the key properties of benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 568.67 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 10393187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).