3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid

C27H35N5O5S — CID 118170571

IUPAC3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
SMILESCCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccncc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H35N5O5S/c1-4-12-31-17-23(29-30-31)9-8-21(14-27(33)34)20-7-6-19(3)22(13-20)16-32-18-24(5-2)37-25-10-11-28-15-26(25)38(32,35)36/h6-7,10-11,13,15,17,21,24H,4-5,8-9,12,14,16,18H2,1-3H3,(H,33,34)/t21?,24-/m1/s1
InChIKeyYHMSHUNSVHSTSR-MQNHUJCZSA-N
MW541.67 g/mol
LogP3.94
Rot. Bonds11

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (PubChem CID 118170571) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
PubChem CID118170571
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
SMILESCCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccncc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H35N5O5S/c1-4-12-31-17-23(29-30-31)9-8-21(14-27(33)34)20-7-6-19(3)22(13-20)16-32-18-24(5-2)37-25-10-11-28-15-26(25)38(32,35)36/h6-7,10-11,13,15,17,21,24H,4-5,8-9,12,14,16,18H2,1-3H3,(H,33,34)/t21?,24-/m1/s1
InChIKeyYHMSHUNSVHSTSR-MQNHUJCZSA-N
XLogP3.94
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid with MolForge

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Related Compounds

US10144731, Example 200
CID 118170268
US10144731, Example 197
CID 118170712
US10947252, Example 150
CID 146372734
US10144731, Example 38
CID 118169794
US10144731, Example 207
CID 118169840
US10144731, Example 41
CID 118169877
US10144731, Example 31
CID 118169907
3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)-3-(1-ethyl-4-methyl-1H-benzo[d][1,2,3]triazol-5-yl)propanoic acid
CID 118169924
US10144731, Example 201
CID 118169970
US10144731, Example 45
CID 118170004
3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)-5-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-methylpentanoic acid
CID 118170028
US10144731, Example 204
CID 118170074

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (CID 118170571) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccncc4S3(=O)=O)c2)nn1.
What is the InChIKey of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?
The InChIKey is YHMSHUNSVHSTSR-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-4-12-31-17-23(29-30-31)9-8-21(14-27(33)34)20-7-6-19(3)22(13-20)16-32-18-24(5-2)37-25-10-11-28-15-26(25)38(32,35)36/h6-7,10-11,13,15,17,21,24H,4-5,8-9,12,14,16,18H2,1-3H3,(H,33,34)/t21?,24-/m1/s1.
What are the key properties of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid has a molecular weight of 541.67 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118170571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).