(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide

C30H31Cl2N3O5S — CID 100687468

IUPAC(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C30H31Cl2N3O5S/c1-2-3-16-33-29(37)26(18-21-9-5-4-6-10-21)34(20-22-13-14-23(31)19-25(22)32)28(36)15-17-35-30(38)24-11-7-8-12-27(24)41(35,39)40/h4-14,19,26H,2-3,15-18,20H2,1H3,(H,33,37)/t26-/m0/s1
InChIKeyOZTYUMRXNOHGBJ-SANMLTNESA-N
MW616.57 g/mol
LogP5.08
Rot. Bonds12

About (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100687468) has the molecular formula C30H31Cl2N3O5S and a molecular weight of 616.57 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
PubChem CID100687468
Molecular FormulaC30H31Cl2N3O5S
Molecular Weight616.57 g/mol
Exact Mass615.14
IUPAC Name(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C30H31Cl2N3O5S/c1-2-3-16-33-29(37)26(18-21-9-5-4-6-10-21)34(20-22-13-14-23(31)19-25(22)32)28(36)15-17-35-30(38)24-11-7-8-12-27(24)41(35,39)40/h4-14,19,26H,2-3,15-18,20H2,1H3,(H,33,37)/t26-/m0/s1
InChIKeyOZTYUMRXNOHGBJ-SANMLTNESA-N
XLogP5.08
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 55.08
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)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584639
2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255712
(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100590534
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100688490
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531715
2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132626445
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132680824
N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132947047
(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100688664
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100686165

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 100687468) is (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is OZTYUMRXNOHGBJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H31Cl2N3O5S/c1-2-3-16-33-29(37)26(18-21-9-5-4-6-10-21)34(20-22-13-14-23(31)19-25(22)32)28(36)15-17-35-30(38)24-11-7-8-12-27(24)41(35,39)40/h4-14,19,26H,2-3,15-18,20H2,1H3,(H,33,37)/t26-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 616.57 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100687468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).