2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid

C23H28ClN3O5S — CID 68916831

IUPAC2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid
SMILESCOc1cc(Cl)cc2c1N=C(NN)[C@H](C(C(=O)O)C(C)C)S[C@@H]2c1cccc(OC)c1OC
InChIInChI=1S/C23H28ClN3O5S/c1-11(2)17(23(28)29)21-22(27-25)26-18-14(9-12(24)10-16(18)31-4)20(33-21)13-7-6-8-15(30-3)19(13)32-5/h6-11,17,20-21H,25H2,1-5H3,(H,26,27)(H,28,29)/t17?,20-,21+/m1/s1
InChIKeyVHHCTTHJYKYRAB-SJRAPUSDSA-N
MW494.01 g/mol
LogP4.42
Rot. Bonds7

About 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid

2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid (PubChem CID 68916831) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid
PubChem CID68916831
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid
SMILESCOc1cc(Cl)cc2c1N=C(NN)[C@H](C(C(=O)O)C(C)C)S[C@@H]2c1cccc(OC)c1OC
InChIInChI=1S/C23H28ClN3O5S/c1-11(2)17(23(28)29)21-22(27-25)26-18-14(9-12(24)10-16(18)31-4)20(33-21)13-7-6-8-15(30-3)19(13)32-5/h6-11,17,20-21H,25H2,1-5H3,(H,26,27)(H,28,29)/t17?,20-,21+/m1/s1
InChIKeyVHHCTTHJYKYRAB-SJRAPUSDSA-N
XLogP4.42
TPSA115.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919343
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68921269
ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate
CID 68918232
propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68920014
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68915810
(2,3-dimethoxyphenyl)hydrazine;oxalic acid
CID 138619580
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924800
propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924151
2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 143455449
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919061
2-[(4S,6R)-1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
CID 68924770

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid (CID 68916831) is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid is COc1cc(Cl)cc2c1N=C(NN)[C@H](C(C(=O)O)C(C)C)S[C@@H]2c1cccc(OC)c1OC.
What is the InChIKey of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid?
The InChIKey is VHHCTTHJYKYRAB-SJRAPUSDSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-11(2)17(23(28)29)21-22(27-25)26-18-14(9-12(24)10-16(18)31-4)20(33-21)13-7-6-8-15(30-3)19(13)32-5/h6-11,17,20-21H,25H2,1-5H3,(H,26,27)(H,28,29)/t17?,20-,21+/m1/s1.
What are the key properties of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid?
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid has a molecular weight of 494.01 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 68916831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).