N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide

C29H29N3O4 — CID 58342387

IUPACN-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@H](NCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO)c1ccccc1
InChIInChI=1S/C29H29N3O4/c1-21(24-10-6-3-7-11-24)30-19-28(35)31-18-26(27(34)20-33)32-29(36)25-16-14-23(15-17-25)13-12-22-8-4-2-5-9-22/h2-11,14-17,21,26,30,33H,18-20H2,1H3,(H,31,35)(H,32,36)/t21-,26-/m0/s1
InChIKeyPUSNULCKGGGJLS-LVXARBLLSA-N
MW483.57 g/mol
LogP2.21
Rot. Bonds10

About N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 58342387) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID58342387
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@H](NCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO)c1ccccc1
InChIInChI=1S/C29H29N3O4/c1-21(24-10-6-3-7-11-24)30-19-28(35)31-18-26(27(34)20-33)32-29(36)25-16-14-23(15-17-25)13-12-22-8-4-2-5-9-22/h2-11,14-17,21,26,30,33H,18-20H2,1H3,(H,31,35)(H,32,36)/t21-,26-/m0/s1
InChIKeyPUSNULCKGGGJLS-LVXARBLLSA-N
XLogP2.21
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(4-aminobutanoylamino)-4-hydroxy-3-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
CID 58343586
N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59416938
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59697103
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
CID 58342757
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 159360013
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
CID 58342473
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
N-(3,3-diphenylpropyl)-2-(1-phenylethylamino)acetamide
CID 47006231
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide (CID 58342387) is N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide is C[C@H](NCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)CO)c1ccccc1.
What is the InChIKey of N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is PUSNULCKGGGJLS-LVXARBLLSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-21(24-10-6-3-7-11-24)30-19-28(35)31-18-26(27(34)20-33)32-29(36)25-16-14-23(15-17-25)13-12-22-8-4-2-5-9-22/h2-11,14-17,21,26,30,33H,18-20H2,1H3,(H,31,35)(H,32,36)/t21-,26-/m0/s1.
What are the key properties of N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 483.57 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 58342387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).