benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate

C27H29N2O5PS — CID 142064763

IUPACbenzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H29N2O5PS/c1-21(28-27(31)33-20-22-12-5-2-6-13-22)26(30)29-19-11-18-25(29)35(32,34-23-14-7-3-8-15-23)36-24-16-9-4-10-17-24/h2-10,12-17,21,25H,11,18-20H2,1H3,(H,28,31)
InChIKeyZZILIISNVJMMKO-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.31
Rot. Bonds9

About benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate

benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 142064763) has the molecular formula C27H29N2O5PS and a molecular weight of 524.58 g/mol. Its IUPAC name is benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate
PubChem CID142064763
Molecular FormulaC27H29N2O5PS
Molecular Weight524.58 g/mol
Exact Mass524.15
IUPAC Namebenzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H29N2O5PS/c1-21(28-27(31)33-20-22-12-5-2-6-13-22)26(30)29-19-11-18-25(29)35(32,34-23-14-7-3-8-15-23)36-24-16-9-4-10-17-24/h2-10,12-17,21,25H,11,18-20H2,1H3,(H,28,31)
InChIKeyZZILIISNVJMMKO-UHFFFAOYSA-N
XLogP6.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate 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

benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 10438404
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]phosphonous acid
CID 22811652
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25496967
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)propan-1-one
CID 19431376

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 142064763) is benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Sc1ccccc1.
What is the InChIKey of benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The InChIKey is ZZILIISNVJMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O5PS/c1-21(28-27(31)33-20-22-12-5-2-6-13-22)26(30)29-19-11-18-25(29)35(32,34-23-14-7-3-8-15-23)36-24-16-9-4-10-17-24/h2-10,12-17,21,25H,11,18-20H2,1H3,(H,28,31).
What are the key properties of benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate?
benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 524.58 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 142064763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).