(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H35Cl2N3O4S — CID 100700454

IUPAC(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-4-5-18-33-30(37)28(19-23-13-7-6-8-14-23)34(20-24-25(31)15-11-16-26(24)32)29(36)21-35(40(3,38)39)27-17-10-9-12-22(27)2/h6-17,28H,4-5,18-21H2,1-3H3,(H,33,37)/t28-/m1/s1
InChIKeyNDYJBEAGTGXEBD-MUUNZHRXSA-N
MW604.60 g/mol
LogP5.62
Rot. Bonds13

About (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100700454) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100700454
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-4-5-18-33-30(37)28(19-23-13-7-6-8-14-23)34(20-24-25(31)15-11-16-26(24)32)29(36)21-35(40(3,38)39)27-17-10-9-12-22(27)2/h6-17,28H,4-5,18-21H2,1-3H3,(H,33,37)/t28-/m1/s1
InChIKeyNDYJBEAGTGXEBD-MUUNZHRXSA-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-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100702483
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207448
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258759
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100620932
(2S)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581321
(2R)-N-butyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588023
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207412
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100700767
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100700490
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100700482
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133204465
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582817

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100700454) is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is NDYJBEAGTGXEBD-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-4-5-18-33-30(37)28(19-23-13-7-6-8-14-23)34(20-24-25(31)15-11-16-26(24)32)29(36)21-35(40(3,38)39)27-17-10-9-12-22(27)2/h6-17,28H,4-5,18-21H2,1-3H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]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 (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100700454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).