(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide

C30H35Cl2N3O4S — CID 100609457

IUPAC(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-4-5-17-33-30(37)28(18-23-11-7-6-8-12-23)34(20-24-13-9-10-14-26(24)31)29(36)21-35(40(3,38)39)25-16-15-22(2)27(32)19-25/h6-16,19,28H,4-5,17-18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1
InChIKeyJJDQBVTVGQYTMX-NDEPHWFRSA-N
MW604.60 g/mol
LogP5.62
Rot. Bonds13

About (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100609457) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100609457
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-4-5-17-33-30(37)28(18-23-11-7-6-8-12-23)34(20-24-13-9-10-14-26(24)31)29(36)21-35(40(3,38)39)25-16-15-22(2)27(32)19-25/h6-16,19,28H,4-5,17-18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1
InChIKeyJJDQBVTVGQYTMX-NDEPHWFRSA-N
XLogP5.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100635349
(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100594138
(2R)-N-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608980
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609044
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125096962
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133258463
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095139
N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133206770
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608915
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258435
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133258521
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100611754

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100609457) is (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JJDQBVTVGQYTMX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-4-5-17-33-30(37)28(18-23-11-7-6-8-12-23)34(20-24-13-9-10-14-26(24)31)29(36)21-35(40(3,38)39)25-16-15-22(2)27(32)19-25/h6-16,19,28H,4-5,17-18,20-21H2,1-3H3,(H,33,37)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 604.60 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100609457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).