methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H35N3O3S — CID 90760300

IUPACmethyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2)Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c3ccccc3C)c2)cc1
InChIInChI=1S/C35H35N3O3S/c1-25-10-8-9-13-30(25)32-22-27(14-19-31(32)34(39)37-33(20-21-42-4)35(40)41-3)24-38(23-26-11-6-5-7-12-26)29-17-15-28(36-2)16-18-29/h5-19,22,33H,20-21,23-24H2,1,3-4H3,(H,37,39)/t33-/m0/s1
InChIKeyCCSOXKDEXPTAJA-XIFFEERXSA-N
MW577.75 g/mol
LogP7.44
Rot. Bonds12

About methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 90760300) has the molecular formula C35H35N3O3S and a molecular weight of 577.75 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID90760300
Molecular FormulaC35H35N3O3S
Molecular Weight577.75 g/mol
Exact Mass577.24
IUPAC Namemethyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2)Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c3ccccc3C)c2)cc1
InChIInChI=1S/C35H35N3O3S/c1-25-10-8-9-13-30(25)32-22-27(14-19-31(32)34(39)37-33(20-21-42-4)35(40)41-3)24-38(23-26-11-6-5-7-12-26)29-17-15-28(36-2)16-18-29/h5-19,22,33H,20-21,23-24H2,1,3-4H3,(H,37,39)/t33-/m0/s1
InChIKeyCCSOXKDEXPTAJA-XIFFEERXSA-N
XLogP7.44
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699776
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699147
methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 90689889
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
2-[[4-[(4-aminoperoxysulfanyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699298
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699370
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699275

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 90760300) is methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is [C-]#[N+]c1ccc(N(Cc2ccccc2)Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c3ccccc3C)c2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CCSOXKDEXPTAJA-XIFFEERXSA-N. The full InChI is InChI=1S/C35H35N3O3S/c1-25-10-8-9-13-30(25)32-22-27(14-19-31(32)34(39)37-33(20-21-42-4)35(40)41-3)24-38(23-26-11-6-5-7-12-26)29-17-15-28(36-2)16-18-29/h5-19,22,33H,20-21,23-24H2,1,3-4H3,(H,37,39)/t33-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 577.75 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 90760300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).