(2R,3S)-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)-2-methylpropanoic acid

C30H37N5O5S — CID 146220361

IUPAC(2R,3S)-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)-2-methylpropanoic acid
SMILESCCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)O)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C30H37N5O5S/c1-6-23-17-34(41(38,39)26-9-8-14-31-29(26)40-23)16-22-15-21(11-10-18(22)3)27(20(5)30(36)37)24-12-13-25-28(19(24)4)32-33-35(25)7-2/h8-15,20,23,27,38-39H,6-7,16-17H2,1-5H3,(H,36,37)/t20-,23?,27+/m1/s1
InChIKeyFXSHHWKYHPUGFJ-UKGJWRKASA-N
MW579.72 g/mol
LogP6.01
Rot. Bonds8

About (2R,3S)-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)-2-methylpropanoic acid

(2R,3S)-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)-2-methylpropanoic acid (PubChem CID 146220361) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2R,3S)-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)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-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)-2-methylpropanoic acid
PubChem CID146220361
Molecular FormulaC30H37N5O5S
Molecular Weight579.72 g/mol
Exact Mass579.25
IUPAC Name(2R,3S)-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)-2-methylpropanoic acid
SMILESCCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)O)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C30H37N5O5S/c1-6-23-17-34(41(38,39)26-9-8-14-31-29(26)40-23)16-22-15-21(11-10-18(22)3)27(20(5)30(36)37)24-12-13-25-28(19(24)4)32-33-35(25)7-2/h8-15,20,23,27,38-39H,6-7,16-17H2,1-5H3,(H,36,37)/t20-,23?,27+/m1/s1
InChIKeyFXSHHWKYHPUGFJ-UKGJWRKASA-N
XLogP6.01
TPSA133.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S)-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)-2-methylpropanoic acid with MolForge

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Related Compounds

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
(3S)-N-cyclopropyl-3-[3-[[(4R)-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)propanamide
CID 135124080
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)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 135124235
N-(3-cyanopropyl)-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)propanamide
CID 135123899
(2R,3S)-3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid
CID 135123922
(4R)-4-benzyl-3-[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)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135123581
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146403307
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
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
(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-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)-2-methylpropanoic acid?
The IUPAC name of (2R,3S)-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)-2-methylpropanoic acid (CID 146220361) is (2R,3S)-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)-2-methylpropanoic acid.
What is the SMILES notation for (2R,3S)-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)-2-methylpropanoic acid?
The canonical SMILES for (2R,3S)-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)-2-methylpropanoic acid is CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)O)ccc2C)S(O)(O)c2cccnc2O1.
What is the InChIKey of (2R,3S)-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)-2-methylpropanoic acid?
The InChIKey is FXSHHWKYHPUGFJ-UKGJWRKASA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-6-23-17-34(41(38,39)26-9-8-14-31-29(26)40-23)16-22-15-21(11-10-18(22)3)27(20(5)30(36)37)24-12-13-25-28(19(24)4)32-33-35(25)7-2/h8-15,20,23,27,38-39H,6-7,16-17H2,1-5H3,(H,36,37)/t20-,23?,27+/m1/s1.
What are the key properties of (2R,3S)-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)-2-methylpropanoic acid?
(2R,3S)-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)-2-methylpropanoic acid has a molecular weight of 579.72 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-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)-2-methylpropanoic acid is sourced from PubChem (CID 146220361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).