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

C32H40N6O5S — CID 135124877

IUPAC3-[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
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)NCCCO)c3ccc4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C32H40N6O5S/c1-5-25-20-37(44(41,42)29-9-7-14-34-32(29)43-25)19-24-17-23(11-10-21(24)3)27(18-30(40)33-15-8-16-39)26-12-13-28-31(22(26)4)35-36-38(28)6-2/h7,9-14,17,25,27,39H,5-6,8,15-16,18-20H2,1-4H3,(H,33,40)/t25-,27?/m1/s1
InChIKeyBKJWCOUWFFIFMA-CSMDKSQMSA-N
MW620.78 g/mol
LogP3.85
Rot. Bonds11

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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide

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 (PubChem CID 135124877) has the molecular formula C32H40N6O5S and a molecular weight of 620.78 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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide.

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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide
PubChem CID135124877
Molecular FormulaC32H40N6O5S
Molecular Weight620.78 g/mol
Exact Mass620.28
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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)NCCCO)c3ccc4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C32H40N6O5S/c1-5-25-20-37(44(41,42)29-9-7-14-34-32(29)43-25)19-24-17-23(11-10-21(24)3)27(18-30(40)33-15-8-16-39)26-12-13-28-31(22(26)4)35-36-38(28)6-2/h7,9-14,17,25,27,39H,5-6,8,15-16,18-20H2,1-4H3,(H,33,40)/t25-,27?/m1/s1
InChIKeyBKJWCOUWFFIFMA-CSMDKSQMSA-N
XLogP3.85
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.78
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide with MolForge

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Related Compounds

(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
(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
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
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
(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-oxopiperidin-3-yl)propanamide
CID 135124019
(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-[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)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 135124235
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-[[(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)-2,2-dimethyl-N-pyrimidin-5-ylpropanamide
CID 146220377

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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide?
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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide (CID 135124877) 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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide.
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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide?
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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide is CC[C@@H]1CN(Cc2cc(C(CC(=O)NCCCO)c3ccc4c(nnn4CC)c3C)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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide?
The InChIKey is BKJWCOUWFFIFMA-CSMDKSQMSA-N. The full InChI is InChI=1S/C32H40N6O5S/c1-5-25-20-37(44(41,42)29-9-7-14-34-32(29)43-25)19-24-17-23(11-10-21(24)3)27(18-30(40)33-15-8-16-39)26-12-13-28-31(22(26)4)35-36-38(28)6-2/h7,9-14,17,25,27,39H,5-6,8,15-16,18-20H2,1-4H3,(H,33,40)/t25-,27?/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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide?
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 has a molecular weight of 620.78 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 135124877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).