(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

C26H37N5O4S2 — CID 146403346

IUPAC(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
SMILESCCn1cc(CC[C@@H](c2cc(CN3C[C@@H](C)Cc4ncccc4S3(O)O)c(C)s2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C26H37N5O4S2/c1-6-30-16-20(28-29-30)9-10-21(26(4,5)25(32)33)23-13-19(18(3)36-23)15-31-14-17(2)12-22-24(37(31,34)35)8-7-11-27-22/h7-8,11,13,16-17,21,34-35H,6,9-10,12,14-15H2,1-5H3,(H,32,33)/t17-,21-/m0/s1
InChIKeyKYAXEYOOBHJQPW-UWJYYQICSA-N
MW547.75 g/mol
LogP5.61
Rot. Bonds9

About (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

(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 (PubChem CID 146403346) has the molecular formula C26H37N5O4S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146403346
Molecular FormulaC26H37N5O4S2
Molecular Weight547.75 g/mol
Exact Mass547.23
IUPAC Name(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
SMILESCCn1cc(CC[C@@H](c2cc(CN3C[C@@H](C)Cc4ncccc4S3(O)O)c(C)s2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C26H37N5O4S2/c1-6-30-16-20(28-29-30)9-10-21(26(4,5)25(32)33)23-13-19(18(3)36-23)15-31-14-17(2)12-22-24(37(31,34)35)8-7-11-27-22/h7-8,11,13,16-17,21,34-35H,6,9-10,12,14-15H2,1-5H3,(H,32,33)/t17-,21-/m0/s1
InChIKeyKYAXEYOOBHJQPW-UWJYYQICSA-N
XLogP5.61
TPSA124.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(CC[C@@H](c2cc(CN3C[C@@H](C)Cc4ncccc4S3(O)O)c(C)s2)C(C)(C)C(=O)O)nn1.
What is the InChIKey of (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?
The InChIKey is KYAXEYOOBHJQPW-UWJYYQICSA-N. The full InChI is InChI=1S/C26H37N5O4S2/c1-6-30-16-20(28-29-30)9-10-21(26(4,5)25(32)33)23-13-19(18(3)36-23)15-31-14-17(2)12-22-24(37(31,34)35)8-7-11-27-22/h7-8,11,13,16-17,21,34-35H,6,9-10,12,14-15H2,1-5H3,(H,32,33)/t17-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.75 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146403346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).