(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride

C25H33Cl2N3O4S — CID 177286320

IUPAC(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(CC[C@@H](N)C(=O)O)cc2S1(=O)=O.Cl
InChIInChI=1S/C25H32ClN3O4S.ClH/c1-28-23(17-8-4-2-5-9-17)16-29(19-10-6-3-7-11-19)22-15-20(26)18(12-13-21(27)25(30)31)14-24(22)34(28,32)33;/h3,6-7,10-11,14-15,17,21,23H,2,4-5,8-9,12-13,16,27H2,1H3,(H,30,31);1H/t21-,23+;/m1./s1
InChIKeyYAUUPTNDEKBQQV-QRIJJCFISA-N
MW542.53 g/mol
LogP4.83
Rot. Bonds6

About (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride

(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride (PubChem CID 177286320) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride
PubChem CID177286320
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC Name(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(CC[C@@H](N)C(=O)O)cc2S1(=O)=O.Cl
InChIInChI=1S/C25H32ClN3O4S.ClH/c1-28-23(17-8-4-2-5-9-17)16-29(19-10-6-3-7-11-19)22-15-20(26)18(12-13-21(27)25(30)31)14-24(22)34(28,32)33;/h3,6-7,10-11,14-15,17,21,23H,2,4-5,8-9,12-13,16,27H2,1H3,(H,30,31);1H/t21-,23+;/m1./s1
InChIKeyYAUUPTNDEKBQQV-QRIJJCFISA-N
XLogP4.83
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride (CID 177286320) is (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(CC[C@@H](N)C(=O)O)cc2S1(=O)=O.Cl.
What is the InChIKey of (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride?
The InChIKey is YAUUPTNDEKBQQV-QRIJJCFISA-N. The full InChI is InChI=1S/C25H32ClN3O4S.ClH/c1-28-23(17-8-4-2-5-9-17)16-29(19-10-6-3-7-11-19)22-15-20(26)18(12-13-21(27)25(30)31)14-24(22)34(28,32)33;/h3,6-7,10-11,14-15,17,21,23H,2,4-5,8-9,12-13,16,27H2,1H3,(H,30,31);1H/t21-,23+;/m1./s1.
What are the key properties of (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride?
(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride has a molecular weight of 542.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 177286320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).