(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C32H41N3O5S2 — CID 125077725

IUPAC(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C32H41N3O5S2/c1-8-40-29-12-10-9-11-28(29)35(42(38,39)27-19-17-26(41-7)18-20-27)22-30(36)34(21-25-15-13-23(2)14-16-25)24(3)31(37)33-32(4,5)6/h9-20,24H,8,21-22H2,1-7H3,(H,33,37)/t24-/m1/s1
InChIKeyFXKDTQMOMXRGJB-XMMPIXPASA-N
MW611.83 g/mol
LogP5.64
Rot. Bonds12

About (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 125077725) has the molecular formula C32H41N3O5S2 and a molecular weight of 611.83 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID125077725
Molecular FormulaC32H41N3O5S2
Molecular Weight611.83 g/mol
Exact Mass611.25
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C32H41N3O5S2/c1-8-40-29-12-10-9-11-28(29)35(42(38,39)27-19-17-26(41-7)18-20-27)22-30(36)34(21-25-15-13-23(2)14-16-25)24(3)31(37)33-32(4,5)6/h9-20,24H,8,21-22H2,1-7H3,(H,33,37)/t24-/m1/s1
InChIKeyFXKDTQMOMXRGJB-XMMPIXPASA-N
XLogP5.64
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132752610
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104051
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153764
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 125051868
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125083794
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125052033
(2S)-2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125082881
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746043
2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 132749741
(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125096605
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100546490
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132691176

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 125077725) is (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is FXKDTQMOMXRGJB-XMMPIXPASA-N. The full InChI is InChI=1S/C32H41N3O5S2/c1-8-40-29-12-10-9-11-28(29)35(42(38,39)27-19-17-26(41-7)18-20-27)22-30(36)34(21-25-15-13-23(2)14-16-25)24(3)31(37)33-32(4,5)6/h9-20,24H,8,21-22H2,1-7H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 611.83 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125077725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).