CID 142376425

C33H42FN4O3S — CID 142376425

IUPAC—
SMILESCCNc1ccc([C@@H](CC(=O)C2=C[CH]2)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)c(C)c1N.N.[H][H]
InChIInChI=1S/C33H37FN3O3S.H3N.H2/c1-5-36-30-13-12-28(22(4)33(30)35)29(17-31(38)23-8-9-23)24-7-6-21(3)26(15-24)19-37-18-20(2)14-25-10-11-27(34)16-32(25)41(37,39)40;;/h6-13,15-16,20,29,36H,5,14,17-19,35H2,1-4H3;1H3;1H/t20-,29-;;/m0../s1
InChIKeyVZTZQGSULIDKIP-WFZWKPHKSA-N
MW593.79 g/mol
LogP6.48
Rot. Bonds9

About CID 142376425

CID 142376425 (PubChem CID 142376425) has the molecular formula C33H42FN4O3S and a molecular weight of 593.79 g/mol.

Molecular Properties

Compound NameCID 142376425
PubChem CID142376425
Molecular FormulaC33H42FN4O3S
Molecular Weight593.79 g/mol
Exact Mass593.30
IUPAC Name—
SMILESCCNc1ccc([C@@H](CC(=O)C2=C[CH]2)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)c(C)c1N.N.[H][H]
InChIInChI=1S/C33H37FN3O3S.H3N.H2/c1-5-36-30-13-12-28(22(4)33(30)35)29(17-31(38)23-8-9-23)24-7-6-21(3)26(15-24)19-37-18-20(2)14-25-10-11-27(34)16-32(25)41(37,39)40;;/h6-13,15-16,20,29,36H,5,14,17-19,35H2,1-4H3;1H3;1H/t20-,29-;;/m0../s1
InChIKeyVZTZQGSULIDKIP-WFZWKPHKSA-N
XLogP6.48
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 142376425 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 135123756
CID 142605309
CID 142605309
ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate
CID 118170514
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
CID 135123817
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 135142024
ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061861
(3S)-3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-4-ylpropanamide;molecular hydrogen;hydroiodide
CID 142376325
(3R)-5-(1-ethyltriazol-4-yl)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid
CID 166958807
(3S)-3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-(2-hydroxy-2-methylpropyl)propanamide
CID 166852281
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 158575521
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-(2-methoxypyrimidin-5-yl)propanamide
CID 166852437
3-(4-cyano-2-methylphenyl)-3-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
CID 135124564

Frequently Asked Questions

What is the IUPAC name of CID 142376425?
The IUPAC name of CID 142376425 (CID 142376425) is not available.
What is the SMILES notation for CID 142376425?
The canonical SMILES for CID 142376425 is CCNc1ccc([C@@H](CC(=O)C2=C[CH]2)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)c(C)c1N.N.[H][H].
What is the InChIKey of CID 142376425?
The InChIKey is VZTZQGSULIDKIP-WFZWKPHKSA-N. The full InChI is InChI=1S/C33H37FN3O3S.H3N.H2/c1-5-36-30-13-12-28(22(4)33(30)35)29(17-31(38)23-8-9-23)24-7-6-21(3)26(15-24)19-37-18-20(2)14-25-10-11-27(34)16-32(25)41(37,39)40;;/h6-13,15-16,20,29,36H,5,14,17-19,35H2,1-4H3;1H3;1H/t20-,29-;;/m0../s1.
What are the key properties of CID 142376425?
CID 142376425 has a molecular weight of 593.79 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142376425 is sourced from PubChem (CID 142376425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).