(2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide

C30H41N5O3 — CID 53343550

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1=NN(C)C(CC(C)C)C1
InChIInChI=1S/C30H41N5O3/c1-20(2)16-25-19-27(34-35(25)5)26(17-23-12-8-6-9-13-23)33-29(37)21(3)31-30(38)28(32-22(4)36)18-24-14-10-7-11-15-24/h6-15,20-21,25-26,28H,16-19H2,1-5H3,(H,31,38)(H,32,36)(H,33,37)/t21-,25?,26-,28-/m0/s1
InChIKeyMBZCICZOOZLREG-PZXQLJSJSA-N
MW519.69 g/mol
LogP3.07
Rot. Bonds12

About (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 53343550) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID53343550
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1=NN(C)C(CC(C)C)C1
InChIInChI=1S/C30H41N5O3/c1-20(2)16-25-19-27(34-35(25)5)26(17-23-12-8-6-9-13-23)33-29(37)21(3)31-30(38)28(32-22(4)36)18-24-14-10-7-11-15-24/h6-15,20-21,25-26,28H,16-19H2,1-5H3,(H,31,38)(H,32,36)(H,33,37)/t21-,25?,26-,28-/m0/s1
InChIKeyMBZCICZOOZLREG-PZXQLJSJSA-N
XLogP3.07
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide (CID 53343550) is (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1=NN(C)C(CC(C)C)C1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is MBZCICZOOZLREG-PZXQLJSJSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-20(2)16-25-19-27(34-35(25)5)26(17-23-12-8-6-9-13-23)33-29(37)21(3)31-30(38)28(32-22(4)36)18-24-14-10-7-11-15-24/h6-15,20-21,25-26,28H,16-19H2,1-5H3,(H,31,38)(H,32,36)(H,33,37)/t21-,25?,26-,28-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 519.69 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-[2-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-5-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 53343550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).