3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

C27H35N5O4S — CID 122660642

IUPAC3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCC[C@H]1Cc2ccncc2S(=O)(=O)N(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)C1
InChIInChI=1S/C27H35N5O4S/c1-4-20-12-23-10-11-28-15-26(23)37(35,36)32(16-20)17-24-13-21(7-6-19(24)3)22(14-27(33)34)8-9-25-18-31(5-2)30-29-25/h6-7,10-11,13,15,18,20,22H,4-5,8-9,12,14,16-17H2,1-3H3,(H,33,34)/t20-,22?/m0/s1
InChIKeyZEXIQZWCZZOHLR-AIBWNMTMSA-N
MW525.68 g/mol
LogP3.97
Rot. Bonds10

About 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (PubChem CID 122660642) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
PubChem CID122660642
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Name3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCC[C@H]1Cc2ccncc2S(=O)(=O)N(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)C1
InChIInChI=1S/C27H35N5O4S/c1-4-20-12-23-10-11-28-15-26(23)37(35,36)32(16-20)17-24-13-21(7-6-19(24)3)22(14-27(33)34)8-9-25-18-31(5-2)30-29-25/h6-7,10-11,13,15,18,20,22H,4-5,8-9,12,14,16-17H2,1-3H3,(H,33,34)/t20-,22?/m0/s1
InChIKeyZEXIQZWCZZOHLR-AIBWNMTMSA-N
XLogP3.97
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (CID 122660642) is 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is CC[C@H]1Cc2ccncc2S(=O)(=O)N(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)C1.
What is the InChIKey of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The InChIKey is ZEXIQZWCZZOHLR-AIBWNMTMSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-4-20-12-23-10-11-28-15-26(23)37(35,36)32(16-20)17-24-13-21(7-6-19(24)3)22(14-27(33)34)8-9-25-18-31(5-2)30-29-25/h6-7,10-11,13,15,18,20,22H,4-5,8-9,12,14,16-17H2,1-3H3,(H,33,34)/t20-,22?/m0/s1.
What are the key properties of 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid has a molecular weight of 525.68 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 122660642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).