(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide

C25H27N5O4 — CID 1465766

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 1465766) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
• PubChem CID: 1465766
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C25H27N5O4/c1-17(2)30(23(31)16-29-22-9-5-4-8-21(22)27-28-29)24(18-10-12-19(33-3)13-11-18)25(32)26-15-20-7-6-14-34-20/h4-14,17,24H,15-16H2,1-3H3,(H,26,32)/t24-/m0/s1
• InChIKey: KEYWXYKZLUZUQV-DEOSSOPVSA-N
• XLogP: 3.33
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide (CID 1465766) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?

The InChIKey is KEYWXYKZLUZUQV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17(2)30(23(31)16-29-22-9-5-4-8-21(22)27-28-29)24(18-10-12-19(33-3)13-11-18)25(32)26-15-20-7-6-14-34-20/h4-14,17,24H,15-16H2,1-3H3,(H,26,32)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1465766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).