(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

C29H38N4O4S — CID 166958807

IUPAC(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
SMILESCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C29H38N4O4S/c1-6-32-19-25(30-31-32)13-14-26(29(4,5)28(34)35)22-12-11-21(3)24(16-22)18-33-17-20(2)15-23-9-7-8-10-27(23)38(33,36)37/h7-12,16,19-20,26H,6,13-15,17-18H2,1-5H3,(H,34,35)/t20-,26+/m0/s1
InChIKeyIEFAKINQIOLDFC-RXFWQSSRSA-N
MW538.71 g/mol
LogP4.82
Rot. Bonds9

About (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

(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 (PubChem CID 166958807) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166958807
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name(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
SMILESCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C29H38N4O4S/c1-6-32-19-25(30-31-32)13-14-26(29(4,5)28(34)35)22-12-11-21(3)24(16-22)18-33-17-20(2)15-23-9-7-8-10-27(23)38(33,36)37/h7-12,16,19-20,26H,6,13-15,17-18H2,1-5H3,(H,34,35)/t20-,26+/m0/s1
InChIKeyIEFAKINQIOLDFC-RXFWQSSRSA-N
XLogP4.82
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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

(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
CID 135124372
3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
CID 135149310
(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid
CID 146233344
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 135124291
ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
CID 118188866
(4S)-4-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-4-[(1-ethyltriazol-4-yl)methoxy]-3,3-dimethyl-1-pyridin-3-ylbutan-2-one
CID 158559403
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
CID 142376452
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 159185911
(3R)-3-[4-[[(4S)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
CID 146403346
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146233255
(1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate
CID 146220423
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146437772

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1.
What is the InChIKey of (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?
The InChIKey is IEFAKINQIOLDFC-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-6-32-19-25(30-31-32)13-14-26(29(4,5)28(34)35)22-12-11-21(3)24(16-22)18-33-17-20(2)15-23-9-7-8-10-27(23)38(33,36)37/h7-12,16,19-20,26H,6,13-15,17-18H2,1-5H3,(H,34,35)/t20-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.71 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166958807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).