(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H31Cl4N3O4S — CID 100624536

IUPAC(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C29H31Cl4N3O4S/c1-3-4-13-34-29(38)27(15-20-9-6-5-7-10-20)35(18-21-11-8-12-22(30)14-21)28(37)19-36(41(2,39)40)26-17-24(32)23(31)16-25(26)33/h5-12,14,16-17,27H,3-4,13,15,18-19H2,1-2H3,(H,34,38)/t27-/m1/s1
InChIKeyMIFUCVGOYVPWJE-HHHXNRCGSA-N
MW659.46 g/mol
LogP6.62
Rot. Bonds13

About (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100624536) has the molecular formula C29H31Cl4N3O4S and a molecular weight of 659.46 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100624536
Molecular FormulaC29H31Cl4N3O4S
Molecular Weight659.46 g/mol
Exact Mass657.08
IUPAC Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C29H31Cl4N3O4S/c1-3-4-13-34-29(38)27(15-20-9-6-5-7-10-20)35(18-21-11-8-12-22(30)14-21)28(37)19-36(41(2,39)40)26-17-24(32)23(31)16-25(26)33/h5-12,14,16-17,27H,3-4,13,15,18-19H2,1-2H3,(H,34,38)/t27-/m1/s1
InChIKeyMIFUCVGOYVPWJE-HHHXNRCGSA-N
XLogP6.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.46
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582817
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258765
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
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258782
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100702483
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100621654
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100622714
(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100622630
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258781
(2R)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595299
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100621062

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100624536) is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is MIFUCVGOYVPWJE-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31Cl4N3O4S/c1-3-4-13-34-29(38)27(15-20-9-6-5-7-10-20)35(18-21-11-8-12-22(30)14-21)28(37)19-36(41(2,39)40)26-17-24(32)23(31)16-25(26)33/h5-12,14,16-17,27H,3-4,13,15,18-19H2,1-2H3,(H,34,38)/t27-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 659.46 g/mol, XLogP of 6.62, 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-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100624536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).