(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

C26H27N5O5 — CID 1465744

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c(OC)c1
InChIInChI=1S/C26H27N5O5/c1-34-18-11-12-20(23(14-18)35-2)25(26(33)27-15-19-6-5-13-36-19)31(17-9-10-17)24(32)16-30-22-8-4-3-7-21(22)28-29-30/h3-8,11-14,17,25H,9-10,15-16H2,1-2H3,(H,27,33)/t25-/m0/s1
InChIKeyBBFBAIGYQKALIJ-VWLOTQADSA-N
MW489.53 g/mol
LogP3.09
Rot. Bonds10

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 1465744) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
PubChem CID1465744
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c(OC)c1
InChIInChI=1S/C26H27N5O5/c1-34-18-11-12-20(23(14-18)35-2)25(26(33)27-15-19-6-5-13-36-19)31(17-9-10-17)24(32)16-30-22-8-4-3-7-21(22)28-29-30/h3-8,11-14,17,25H,9-10,15-16H2,1-2H3,(H,27,33)/t25-/m0/s1
InChIKeyBBFBAIGYQKALIJ-VWLOTQADSA-N
XLogP3.09
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 1465751
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 1465793
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 1465766
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 1465742
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(furan-2-ylmethyl)-2-(5-methylfuran-2-yl)acetamide
CID 648736
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 3206294
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(2,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098222
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198419
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 1465835
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102920
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
CID 3197921
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (CID 1465744) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c(OC)c1.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is BBFBAIGYQKALIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-34-18-11-12-20(23(14-18)35-2)25(26(33)27-15-19-6-5-13-36-19)31(17-9-10-17)24(32)16-30-22-8-4-3-7-21(22)28-29-30/h3-8,11-14,17,25H,9-10,15-16H2,1-2H3,(H,27,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 489.53 g/mol, XLogP of 3.09, 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]-cyclopropylamino]-2-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1465744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).