(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide

C25H26N6O3 — CID 11612280

IUPAC(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide
SMILESN#Cc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)cc1
InChIInChI=1S/C25H26N6O3/c26-14-19-8-6-18(7-9-19)12-22(30-23(32)11-10-17-4-2-1-3-5-17)25(34)31-21(24(27)33)13-20-15-28-16-29-20/h1-9,15-16,21-22H,10-13H2,(H2,27,33)(H,28,29)(H,30,32)(H,31,34)/t21-,22-/m0/s1
InChIKeyLYIVVJNHHCVIRT-VXKWHMMOSA-N
MW458.52 g/mol
LogP1.15
Rot. Bonds11

About (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide

(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide (PubChem CID 11612280) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide
PubChem CID11612280
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide
SMILESN#Cc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)cc1
InChIInChI=1S/C25H26N6O3/c26-14-19-8-6-18(7-9-19)12-22(30-23(32)11-10-17-4-2-1-3-5-17)25(34)31-21(24(27)33)13-20-15-28-16-29-20/h1-9,15-16,21-22H,10-13H2,(H2,27,33)(H,28,29)(H,30,32)(H,31,34)/t21-,22-/m0/s1
InChIKeyLYIVVJNHHCVIRT-VXKWHMMOSA-N
XLogP1.15
TPSA153.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide (CID 11612280) is (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide is N#Cc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide?
The InChIKey is LYIVVJNHHCVIRT-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H26N6O3/c26-14-19-8-6-18(7-9-19)12-22(30-23(32)11-10-17-4-2-1-3-5-17)25(34)31-21(24(27)33)13-20-15-28-16-29-20/h1-9,15-16,21-22H,10-13H2,(H2,27,33)(H,28,29)(H,30,32)(H,31,34)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide?
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 458.52 g/mol, XLogP of 1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(4-cyanophenyl)-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 11612280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).