benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate

C42H52N3O7PS2 — CID 53317817

IUPACbenzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OCc1ccccc1)[C@@H](CCc1ccccc1)C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C42H52N3O7PS2/c1-6-7-28-45(39(46)29-43-42(48)50-30-33-16-12-9-13-17-33)38(27-18-32-14-10-8-11-15-32)40(47)44-41(31(2)3)53(49,51-34-19-23-36(54-4)24-20-34)52-35-21-25-37(55-5)26-22-35/h8-17,19-26,31,38,41H,6-7,18,27-30H2,1-5H3,(H,43,48)(H,44,47)/t38-,41-/m0/s1
InChIKeyJJBQANYWOPOWHQ-HPJJWIKHSA-N
MW806.00 g/mol
LogP9.44
Rot. Bonds21

About benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate (PubChem CID 53317817) has the molecular formula C42H52N3O7PS2 and a molecular weight of 806.00 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate
PubChem CID53317817
Molecular FormulaC42H52N3O7PS2
Molecular Weight806.00 g/mol
Exact Mass805.30
IUPAC Namebenzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OCc1ccccc1)[C@@H](CCc1ccccc1)C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C42H52N3O7PS2/c1-6-7-28-45(39(46)29-43-42(48)50-30-33-16-12-9-13-17-33)38(27-18-32-14-10-8-11-15-32)40(47)44-41(31(2)3)53(49,51-34-19-23-36(54-4)24-20-34)52-35-21-25-37(55-5)26-22-35/h8-17,19-26,31,38,41H,6-7,18,27-30H2,1-5H3,(H,43,48)(H,44,47)/t38-,41-/m0/s1
InChIKeyJJBQANYWOPOWHQ-HPJJWIKHSA-N
XLogP9.44
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.00
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]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-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318677
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118017305
benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318676
4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
CID 69012512
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[3-[butyl(hydroxy)amino]-3-oxopropyl]carbamate
CID 87061313
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate (CID 53317817) is benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate is CCCCN(C(=O)CNC(=O)OCc1ccccc1)[C@@H](CCc1ccccc1)C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1.
What is the InChIKey of benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate?
The InChIKey is JJBQANYWOPOWHQ-HPJJWIKHSA-N. The full InChI is InChI=1S/C42H52N3O7PS2/c1-6-7-28-45(39(46)29-43-42(48)50-30-33-16-12-9-13-17-33)38(27-18-32-14-10-8-11-15-32)40(47)44-41(31(2)3)53(49,51-34-19-23-36(54-4)24-20-34)52-35-21-25-37(55-5)26-22-35/h8-17,19-26,31,38,41H,6-7,18,27-30H2,1-5H3,(H,43,48)(H,44,47)/t38-,41-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate has a molecular weight of 806.00 g/mol, XLogP of 9.44, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 53317817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).