(2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide

C27H36N6O5 — CID 40629136

About (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide

(2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide (PubChem CID 40629136) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide
• PubChem CID: 40629136
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccco1
• InChI: InChI=1S/C27H36N6O5/c1-3-37-17-8-16-32(25(23-11-7-18-38-23)27(35)28-21-9-5-4-6-10-21)24(34)19-33-30-26(29-31-33)20-12-14-22(36-2)15-13-20/h7,11-15,18,21,25H,3-6,8-10,16-17,19H2,1-2H3,(H,28,35)/t25-/m0/s1
• InChIKey: XICXDUJOZAMFLN-VWLOTQADSA-N
• XLogP: 3.39
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide (CID 40629136) is (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide is CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccco1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

The InChIKey is XICXDUJOZAMFLN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-3-37-17-8-16-32(25(23-11-7-18-38-23)27(35)28-21-9-5-4-6-10-21)24(34)19-33-30-26(29-31-33)20-12-14-22(36-2)15-13-20/h7,11-15,18,21,25H,3-6,8-10,16-17,19H2,1-2H3,(H,28,35)/t25-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

(2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide has a molecular weight of 524.62 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide is sourced from PubChem (CID 40629136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).