3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid

C27H29N5O5S — CID 146372310

IUPAC3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccn4c(C)nnc4c3)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C27H29N5O5S/c1-4-22-16-31(38(35,36)24-6-5-10-28-27(24)37-22)15-21-12-19(8-7-17(21)2)23(14-26(33)34)20-9-11-32-18(3)29-30-25(32)13-20/h5-13,22-23H,4,14-16H2,1-3H3,(H,33,34)/t22-,23?/m1/s1
InChIKeyKVVXUIGCBZCQDH-WTQRLHSKSA-N
MW535.63 g/mol
LogP3.71
Rot. Bonds7

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid (PubChem CID 146372310) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid
PubChem CID146372310
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccn4c(C)nnc4c3)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C27H29N5O5S/c1-4-22-16-31(38(35,36)24-6-5-10-28-27(24)37-22)15-21-12-19(8-7-17(21)2)23(14-26(33)34)20-9-11-32-18(3)29-30-25(32)13-20/h5-13,22-23H,4,14-16H2,1-3H3,(H,33,34)/t22-,23?/m1/s1
InChIKeyKVVXUIGCBZCQDH-WTQRLHSKSA-N
XLogP3.71
TPSA126.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid with MolForge

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Related Compounds

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid
CID 140750351
3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
CID 123608390
3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135123305
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 118169799
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 135124877
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate
CID 142376486
(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-pyridin-3-ylpropanamide
CID 135124302
(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(2-methylpyrazol-3-yl)propanamide
CID 135123837
(3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide
CID 135123891
(4S)-4-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-1-(2-methylsulfanylpyrimidin-5-yl)butan-2-one
CID 159565725
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
CID 123671316
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(oxan-3-yl)propanamide
CID 135124718

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid?
The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid (CID 146372310) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid?
The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccn4c(C)nnc4c3)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid?
The InChIKey is KVVXUIGCBZCQDH-WTQRLHSKSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-4-22-16-31(38(35,36)24-6-5-10-28-27(24)37-22)15-21-12-19(8-7-17(21)2)23(14-26(33)34)20-9-11-32-18(3)29-30-25(32)13-20/h5-13,22-23H,4,14-16H2,1-3H3,(H,33,34)/t22-,23?/m1/s1.
What are the key properties of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid?
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid has a molecular weight of 535.63 g/mol, XLogP of 3.71, 7 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[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid is sourced from PubChem (CID 146372310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).