benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate

C34H34N2O5 — CID 15384541

IUPACbenzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H34N2O5/c37-33(39-23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)31-32(41-31)30(22-26-15-7-2-8-16-26)36-34(38)40-24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,35,37)(H,36,38)/t29-,30-,31+,32+/m0/s1
InChIKeyQHFYQDPHHYSUFT-GASGPIRDSA-N
MW550.66 g/mol
LogP5.83
Rot. Bonds12

About benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate

benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate (PubChem CID 15384541) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
PubChem CID15384541
Molecular FormulaC34H34N2O5
Molecular Weight550.66 g/mol
Exact Mass550.25
IUPAC Namebenzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H34N2O5/c37-33(39-23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)31-32(41-31)30(22-26-15-7-2-8-16-26)36-34(38)40-24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,35,37)(H,36,38)/t29-,30-,31+,32+/m0/s1
InChIKeyQHFYQDPHHYSUFT-GASGPIRDSA-N
XLogP5.83
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate (CID 15384541) is benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate?
The InChIKey is QHFYQDPHHYSUFT-GASGPIRDSA-N. The full InChI is InChI=1S/C34H34N2O5/c37-33(39-23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)31-32(41-31)30(22-26-15-7-2-8-16-26)36-34(38)40-24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,35,37)(H,36,38)/t29-,30-,31+,32+/m0/s1.
What are the key properties of benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate?
benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-phenyl-1-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 15384541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).