(2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C30H35Cl2N3O5S — CID 100709607

IUPAC(2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O5S/c1-4-5-16-33-30(37)28(18-22-10-7-6-8-11-22)34(20-23-12-9-13-25(17-23)40-2)29(36)21-35(41(3,38)39)24-14-15-26(31)27(32)19-24/h6-15,17,19,28H,4-5,16,18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1
InChIKeyKRFQVOIONBAISF-NDEPHWFRSA-N
MW620.60 g/mol
LogP5.32
Rot. Bonds14

About (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100709607) has the molecular formula C30H35Cl2N3O5S and a molecular weight of 620.60 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100709607
Molecular FormulaC30H35Cl2N3O5S
Molecular Weight620.60 g/mol
Exact Mass619.17
IUPAC Name(2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O5S/c1-4-5-16-33-30(37)28(18-22-10-7-6-8-11-22)34(20-23-12-9-13-25(17-23)40-2)29(36)21-35(41(3,38)39)24-14-15-26(31)27(32)19-24/h6-15,17,19,28H,4-5,16,18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1
InChIKeyKRFQVOIONBAISF-NDEPHWFRSA-N
XLogP5.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100622714
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692039
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152510
N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198031
(2S)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100708708
(2R)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100709060
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100692430
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100707674
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133204706
N-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153194
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752
(2S)-N-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100710750

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100709607) is (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is KRFQVOIONBAISF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35Cl2N3O5S/c1-4-5-16-33-30(37)28(18-22-10-7-6-8-11-22)34(20-23-12-9-13-25(17-23)40-2)29(36)21-35(41(3,38)39)24-14-15-26(31)27(32)19-24/h6-15,17,19,28H,4-5,16,18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 620.60 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100709607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).