(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H31N5O7 — CID 98098265

About (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098265) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098265
• Molecular Formula: C30H31N5O7
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.22
• IUPAC Name: (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C30H31N5O7/c1-38-24-11-9-19(14-26(24)39-2)29(30(37)31-16-21-6-5-13-40-21)35(20-10-12-25-27(15-20)42-18-41-25)28(36)17-34-23-8-4-3-7-22(23)32-33-34/h3-4,7-12,14-15,21,29H,5-6,13,16-18H2,1-2H3,(H,31,37)/t21-,29+/m1/s1
• InChIKey: QRBDQJVUJNRGAM-PBBNMVCDSA-N
• XLogP: 3.25
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098265) is (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC.

What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is QRBDQJVUJNRGAM-PBBNMVCDSA-N. The full InChI is InChI=1S/C30H31N5O7/c1-38-24-11-9-19(14-26(24)39-2)29(30(37)31-16-21-6-5-13-40-21)35(20-10-12-25-27(15-20)42-18-41-25)28(36)17-34-23-8-4-3-7-22(23)32-33-34/h3-4,7-12,14-15,21,29H,5-6,13,16-18H2,1-2H3,(H,31,37)/t21-,29+/m1/s1.

What are the key properties of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 573.61 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).