benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate

C33H41N5O5S2 — CID 135143066

IUPACbenzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CCc3cn(CC)nn3)C(C)(C)C(=O)OCc3ccccc3)sc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C33H41N5O5S2/c1-6-27-21-38(45(40,41)30-14-11-17-34-31(30)43-27)19-25-18-29(44-23(25)3)28(16-15-26-20-37(7-2)36-35-26)33(4,5)32(39)42-22-24-12-9-8-10-13-24/h8-14,17-18,20,27-28H,6-7,15-16,19,21-22H2,1-5H3/t27-,28-/m1/s1
InChIKeySKQNXEAAAQADSJ-VSGBNLITSA-N
MW651.86 g/mol
LogP5.91
Rot. Bonds12

About benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate

benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate (PubChem CID 135143066) has the molecular formula C33H41N5O5S2 and a molecular weight of 651.86 g/mol. Its IUPAC name is benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate
PubChem CID135143066
Molecular FormulaC33H41N5O5S2
Molecular Weight651.86 g/mol
Exact Mass651.25
IUPAC Namebenzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CCc3cn(CC)nn3)C(C)(C)C(=O)OCc3ccccc3)sc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C33H41N5O5S2/c1-6-27-21-38(45(40,41)30-14-11-17-34-31(30)43-27)19-25-18-29(44-23(25)3)28(16-15-26-20-37(7-2)36-35-26)33(4,5)32(39)42-22-24-12-9-8-10-13-24/h8-14,17-18,20,27-28H,6-7,15-16,19,21-22H2,1-5H3/t27-,28-/m1/s1
InChIKeySKQNXEAAAQADSJ-VSGBNLITSA-N
XLogP5.91
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate?
The IUPAC name of benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate (CID 135143066) is benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate.
What is the SMILES notation for benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate?
The canonical SMILES for benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate is CC[C@@H]1CN(Cc2cc([C@@H](CCc3cn(CC)nn3)C(C)(C)C(=O)OCc3ccccc3)sc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate?
The InChIKey is SKQNXEAAAQADSJ-VSGBNLITSA-N. The full InChI is InChI=1S/C33H41N5O5S2/c1-6-27-21-38(45(40,41)30-14-11-17-34-31(30)43-27)19-25-18-29(44-23(25)3)28(16-15-26-20-37(7-2)36-35-26)33(4,5)32(39)42-22-24-12-9-8-10-13-24/h8-14,17-18,20,27-28H,6-7,15-16,19,21-22H2,1-5H3/t27-,28-/m1/s1.
What are the key properties of benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate?
benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate has a molecular weight of 651.86 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate is sourced from PubChem (CID 135143066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).