benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H34N2O5S — CID 155804544

IUPACbenzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1
InChIKeyRLNXSKBHINXQAP-VEEOACQBSA-N
MW570.71 g/mol
LogP5.12
Rot. Bonds13

About benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155804544) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID155804544
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1
InChIKeyRLNXSKBHINXQAP-VEEOACQBSA-N
XLogP5.12
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155804544) is benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RLNXSKBHINXQAP-VEEOACQBSA-N. The full InChI is InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 570.71 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155804544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).