5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid

C27H34N4O4S — CID 118170380

IUPAC5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H34N4O4S/c1-4-30-18-25(28-29-30)12-11-22(15-27(32)33)21-10-9-20(3)24(14-21)17-31-16-19(2)13-23-7-5-6-8-26(23)36(31,34)35/h5-10,14,18-19,22H,4,11-13,15-17H2,1-3H3,(H,32,33)/t19-,22?/m0/s1
InChIKeyNZGGZISVMMEMJX-YDNXMHBPSA-N
MW510.66 g/mol
LogP4.18
Rot. Bonds9

About 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid

5-(1-ethyltriazol-4-yl)-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 118170380) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-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 Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid
PubChem CID118170380
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H34N4O4S/c1-4-30-18-25(28-29-30)12-11-22(15-27(32)33)21-10-9-20(3)24(14-21)17-31-16-19(2)13-23-7-5-6-8-26(23)36(31,34)35/h5-10,14,18-19,22H,4,11-13,15-17H2,1-3H3,(H,32,33)/t19-,22?/m0/s1
InChIKeyNZGGZISVMMEMJX-YDNXMHBPSA-N
XLogP4.18
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1-ethyltriazol-4-yl)-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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-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 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid (CID 118170380) is 5-(1-ethyltriazol-4-yl)-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 5-(1-ethyltriazol-4-yl)-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 5-(1-ethyltriazol-4-yl)-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(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccccc4S3(=O)=O)c2)nn1.
What is the InChIKey of 5-(1-ethyltriazol-4-yl)-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 NZGGZISVMMEMJX-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-4-30-18-25(28-29-30)12-11-22(15-27(32)33)21-10-9-20(3)24(14-21)17-31-16-19(2)13-23-7-5-6-8-26(23)36(31,34)35/h5-10,14,18-19,22H,4,11-13,15-17H2,1-3H3,(H,32,33)/t19-,22?/m0/s1.
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-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 510.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyltriazol-4-yl)-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 118170380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).