(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C29H33N5O3S — CID 25312631

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312631) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312631
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1sccc1C
• InChI: InChI=1S/C29H33N5O3S/c1-20-8-3-4-9-22(20)13-15-33(26(35)19-34-25-12-6-5-11-24(25)31-32-34)27(28-21(2)14-17-38-28)29(36)30-18-23-10-7-16-37-23/h3-6,8-9,11-12,14,17,23,27H,7,10,13,15-16,18-19H2,1-2H3,(H,30,36)/t23-,27+/m1/s1
• InChIKey: FSCWZLMQCYORMU-KCWPFWIISA-N
• XLogP: 4.22
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25312631) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1sccc1C.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is FSCWZLMQCYORMU-KCWPFWIISA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-20-8-3-4-9-22(20)13-15-33(26(35)19-34-25-12-6-5-11-24(25)31-32-34)27(28-21(2)14-17-38-28)29(36)30-18-23-10-7-16-37-23/h3-6,8-9,11-12,14,17,23,27H,7,10,13,15-16,18-19H2,1-2H3,(H,30,36)/t23-,27+/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 531.68 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).