benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate

C35H37NO4 — CID 134831456

IUPACbenzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate
SMILESC=CC[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H37NO4/c1-2-15-34(39-26-31-20-11-5-12-21-31)33(28-38-25-30-18-9-4-10-19-30)36(24-29-16-7-3-8-17-29)35(37)40-27-32-22-13-6-14-23-32/h2-14,16-23,33-34H,1,15,24-28H2/t33-,34-/m0/s1
InChIKeyDARAAMHGBKXTIK-HEVIKAOCSA-N
MW535.68 g/mol
LogP7.57
Rot. Bonds15

About benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate

benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate (PubChem CID 134831456) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate
PubChem CID134831456
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Namebenzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate
SMILESC=CC[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H37NO4/c1-2-15-34(39-26-31-20-11-5-12-21-31)33(28-38-25-30-18-9-4-10-19-30)36(24-29-16-7-3-8-17-29)35(37)40-27-32-22-13-6-14-23-32/h2-14,16-23,33-34H,1,15,24-28H2/t33-,34-/m0/s1
InChIKeyDARAAMHGBKXTIK-HEVIKAOCSA-N
XLogP7.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate (CID 134831456) is benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate is C=CC[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
The InChIKey is DARAAMHGBKXTIK-HEVIKAOCSA-N. The full InChI is InChI=1S/C35H37NO4/c1-2-15-34(39-26-31-20-11-5-12-21-31)33(28-38-25-30-18-9-4-10-19-30)36(24-29-16-7-3-8-17-29)35(37)40-27-32-22-13-6-14-23-32/h2-14,16-23,33-34H,1,15,24-28H2/t33-,34-/m0/s1.
What are the key properties of benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate has a molecular weight of 535.68 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(2S,3S)-1,3-bis(phenylmethoxy)hex-5-en-2-yl]carbamate is sourced from PubChem (CID 134831456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).