(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide

C27H32N4O5 — CID 71503388

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1c(CCO)c(C)nn1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O5/c1-4-23-21(12-13-32)18(2)29-31(23)16-26(33)28-22(14-19-8-6-5-7-9-19)27(34)30(3)20-10-11-24-25(15-20)36-17-35-24/h5-11,15,22,32H,4,12-14,16-17H2,1-3H3,(H,28,33)/t22-/m0/s1
InChIKeyCMLQGZDEJNHEPZ-QFIPXVFZSA-N
MW492.58 g/mol
LogP2.41
Rot. Bonds10

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 71503388) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID71503388
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1c(CCO)c(C)nn1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O5/c1-4-23-21(12-13-32)18(2)29-31(23)16-26(33)28-22(14-19-8-6-5-7-9-19)27(34)30(3)20-10-11-24-25(15-20)36-17-35-24/h5-11,15,22,32H,4,12-14,16-17H2,1-3H3,(H,28,33)/t22-/m0/s1
InChIKeyCMLQGZDEJNHEPZ-QFIPXVFZSA-N
XLogP2.41
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 71503388) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide is CCc1c(CCO)c(C)nn1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CMLQGZDEJNHEPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-4-23-21(12-13-32)18(2)29-31(23)16-26(33)28-22(14-19-8-6-5-7-9-19)27(34)30(3)20-10-11-24-25(15-20)36-17-35-24/h5-11,15,22,32H,4,12-14,16-17H2,1-3H3,(H,28,33)/t22-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 492.58 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71503388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).