N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide

C31H31N2O5PS — CID 10393330

IUPACN-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](COP(=S)(OCc1ccccc1)OCc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C31H31N2O5PS/c34-30(28-19-11-4-12-20-28)33-29(31(35)32-21-25-13-5-1-6-14-25)24-38-39(40,36-22-26-15-7-2-8-16-26)37-23-27-17-9-3-10-18-27/h1-20,29H,21-24H2,(H,32,35)(H,33,34)/t29-/m0/s1
InChIKeyIOQGKNXZFWSAAD-LJAQVGFWSA-N
MW574.64 g/mol
LogP5.78
Rot. Bonds14

About N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide

N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide (PubChem CID 10393330) has the molecular formula C31H31N2O5PS and a molecular weight of 574.64 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide
PubChem CID10393330
Molecular FormulaC31H31N2O5PS
Molecular Weight574.64 g/mol
Exact Mass574.17
IUPAC NameN-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](COP(=S)(OCc1ccccc1)OCc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C31H31N2O5PS/c34-30(28-19-11-4-12-20-28)33-29(31(35)32-21-25-13-5-1-6-14-25)24-38-39(40,36-22-26-15-7-2-8-16-26)37-23-27-17-9-3-10-18-27/h1-20,29H,21-24H2,(H,32,35)(H,33,34)/t29-/m0/s1
InChIKeyIOQGKNXZFWSAAD-LJAQVGFWSA-N
XLogP5.78
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
CID 88910399
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
N-[2-oxo-1-phenyl-2-[[4-(phenylmethoxymethyl)phenyl]methylamino]ethyl]benzamide
CID 60553571
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
CID 172598061

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide (CID 10393330) is N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide is O=C(N[C@@H](COP(=S)(OCc1ccccc1)OCc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide?
The InChIKey is IOQGKNXZFWSAAD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31N2O5PS/c34-30(28-19-11-4-12-20-28)33-29(31(35)32-21-25-13-5-1-6-14-25)24-38-39(40,36-22-26-15-7-2-8-16-26)37-23-27-17-9-3-10-18-27/h1-20,29H,21-24H2,(H,32,35)(H,33,34)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide has a molecular weight of 574.64 g/mol, XLogP of 5.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 10393330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).