(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

C26H29N5O5 — CID 1465742

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 1465742) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 1465742
• Molecular Formula: C26H29N5O5
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• SMILES: COc1cccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1OC
• InChI: InChI=1S/C26H29N5O5/c1-17(2)31(23(32)16-30-21-12-6-5-11-20(21)28-29-30)24(26(33)27-15-18-9-8-14-36-18)19-10-7-13-22(34-3)25(19)35-4/h5-14,17,24H,15-16H2,1-4H3,(H,27,33)/t24-/m0/s1
• InChIKey: REVNMDVJHJSCSC-DEOSSOPVSA-N
• XLogP: 3.34
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (CID 1465742) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is COc1cccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1OC.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

The InChIKey is REVNMDVJHJSCSC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-17(2)31(23(32)16-30-21-12-6-5-11-20(21)28-29-30)24(26(33)27-15-18-9-8-14-36-18)19-10-7-13-22(34-3)25(19)35-4/h5-14,17,24H,15-16H2,1-4H3,(H,27,33)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 491.55 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1465742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).