(2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide

C27H29ClN6O3S — CID 98097093

About (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide

(2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide (PubChem CID 98097093) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
• PubChem CID: 98097093
• Molecular Formula: C27H29ClN6O3S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.17
• IUPAC Name: (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H29ClN6O3S/c1-27(2,3)29-26(36)24(19-9-11-20(28)12-10-19)33(16-18-7-13-21(37-4)14-8-18)23(35)17-34-31-25(30-32-34)22-6-5-15-38-22/h5-15,24H,16-17H2,1-4H3,(H,29,36)/t24-/m0/s1
• InChIKey: ASASTRABZWJZNU-DEOSSOPVSA-N
• XLogP: 4.75
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide (CID 98097093) is (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide is COc1ccc(CN(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

The InChIKey is ASASTRABZWJZNU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-27(2,3)29-26(36)24(19-9-11-20(28)12-10-19)33(16-18-7-13-21(37-4)14-8-18)23(35)17-34-31-25(30-32-34)22-6-5-15-38-22/h5-15,24H,16-17H2,1-4H3,(H,29,36)/t24-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

(2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide has a molecular weight of 553.09 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 98097093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).