(2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C27H30Cl2N6O4 — CID 98091299

About (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98091299) has the molecular formula C27H30Cl2N6O4 and a molecular weight of 573.48 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98091299
• Molecular Formula: C27H30Cl2N6O4
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.17
• IUPAC Name: (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C27H30Cl2N6O4/c28-20-9-5-18(6-10-20)25(27(37)30-15-22-3-1-13-38-22)34(16-23-4-2-14-39-23)24(36)17-35-32-26(31-33-35)19-7-11-21(29)12-8-19/h5-12,22-23,25H,1-4,13-17H2,(H,30,37)/t22-,23+,25-/m0/s1
• InChIKey: CLGOZJVCTQPVJK-ARNLJNQMSA-N
• XLogP: 3.69
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98091299) is (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is CLGOZJVCTQPVJK-ARNLJNQMSA-N. The full InChI is InChI=1S/C27H30Cl2N6O4/c28-20-9-5-18(6-10-20)25(27(37)30-15-22-3-1-13-38-22)34(16-23-4-2-14-39-23)24(36)17-35-32-26(31-33-35)19-7-11-21(29)12-8-19/h5-12,22-23,25H,1-4,13-17H2,(H,30,37)/t22-,23+,25-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 573.48 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98091299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).