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

C34H45N7O5S — CID 135124235

IUPAC3-[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
SMILESCCC1CN(Cc2cc(C(CC(=O)NCC(=O)NC(C)C)c3ccc4c(nnn4CC)c3C)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C34H45N7O5S/c1-7-26-20-40(47(44,45)30-10-9-15-35-34(30)46-26)19-25-16-24(12-11-22(25)5)28(17-31(42)36-18-32(43)37-21(3)4)27-13-14-29-33(23(27)6)38-39-41(29)8-2/h9-16,21,26,28,44-45H,7-8,17-20H2,1-6H3,(H,36,42)(H,37,43)
InChIKeyAKCNWOVPRWJWED-UHFFFAOYSA-N
MW663.85 g/mol
LogP5.32
Rot. Bonds11

About 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

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 (PubChem CID 135124235) has the molecular formula C34H45N7O5S and a molecular weight of 663.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID135124235
Molecular FormulaC34H45N7O5S
Molecular Weight663.85 g/mol
Exact Mass663.32
IUPAC Name3-[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
SMILESCCC1CN(Cc2cc(C(CC(=O)NCC(=O)NC(C)C)c3ccc4c(nnn4CC)c3C)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C34H45N7O5S/c1-7-26-20-40(47(44,45)30-10-9-15-35-34(30)46-26)19-25-16-24(12-11-22(25)5)28(17-31(42)36-18-32(43)37-21(3)4)27-13-14-29-33(23(27)6)38-39-41(29)8-2/h9-16,21,26,28,44-45H,7-8,17-20H2,1-6H3,(H,36,42)(H,37,43)
InChIKeyAKCNWOVPRWJWED-UHFFFAOYSA-N
XLogP5.32
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CN(Cc2cc(C(CC(=O)NCC(=O)NC(C)C)c3ccc4c(nnn4CC)c3C)ccc2C)S(O)(O)c2cccnc2O1.
What is the InChIKey of 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?
The InChIKey is AKCNWOVPRWJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O5S/c1-7-26-20-40(47(44,45)30-10-9-15-35-34(30)46-26)19-25-16-24(12-11-22(25)5)28(17-31(42)36-18-32(43)37-21(3)4)27-13-14-29-33(23(27)6)38-39-41(29)8-2/h9-16,21,26,28,44-45H,7-8,17-20H2,1-6H3,(H,36,42)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 663.85 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135124235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).