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

C34H42N6O5S — CID 135124718

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-(oxan-3-yl)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-(oxan-3-yl)propanamide (PubChem CID 135124718) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 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-(oxan-3-yl)propanamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135124718
• Molecular Formula: C34H42N6O5S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.29
• IUPAC Name: 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
• SMILES: CC[C@@H]1CN(Cc2cc(C(CC(=O)NC3CCCOC3)c3ccc4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1
• InChI: InChI=1S/C34H42N6O5S/c1-5-27-20-39(46(42,43)31-10-7-15-35-34(31)45-27)19-25-17-24(12-11-22(25)3)29(18-32(41)36-26-9-8-16-44-21-26)28-13-14-30-33(23(28)4)37-38-40(30)6-2/h7,10-15,17,26-27,29H,5-6,8-9,16,18-21H2,1-4H3,(H,36,41)/t26?,27-,29?/m1/s1
• InChIKey: FPCDVPNSLZWSTO-LMHJGLQKSA-N
• XLogP: 4.64
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(oxan-3-yl)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-(oxan-3-yl)propanamide (CID 135124718) 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-(oxan-3-yl)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-(oxan-3-yl)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-(oxan-3-yl)propanamide is CC[C@@H]1CN(Cc2cc(C(CC(=O)NC3CCCOC3)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-(oxan-3-yl)propanamide?

The InChIKey is FPCDVPNSLZWSTO-LMHJGLQKSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-5-27-20-39(46(42,43)31-10-7-15-35-34(31)45-27)19-25-17-24(12-11-22(25)3)29(18-32(41)36-26-9-8-16-44-21-26)28-13-14-30-33(23(28)4)37-38-40(30)6-2/h7,10-15,17,26-27,29H,5-6,8-9,16,18-21H2,1-4H3,(H,36,41)/t26?,27-,29?/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-(oxan-3-yl)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-(oxan-3-yl)propanamide has a molecular weight of 646.81 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 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-(oxan-3-yl)propanamide is sourced from PubChem (CID 135124718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).