(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide

C24H34N4O5 — CID 58756373

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide
SMILESC#CCOC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O
InChIInChI=1S/C24H34N4O5/c1-3-14-33-17-22(26-23(31)21(25)16-29)24(32)28-12-7-10-20(28)15-27(18(2)30)13-11-19-8-5-4-6-9-19/h1,4-6,8-9,20-22,29H,7,10-17,25H2,2H3,(H,26,31)/t20-,21-,22-/m0/s1
InChIKeyZOGPQVCBHHZPHB-FKBYEOEOSA-N
MW458.56 g/mol
LogP-0.48
Rot. Bonds12

About (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide

(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide (PubChem CID 58756373) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide
PubChem CID58756373
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide
SMILESC#CCOC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O
InChIInChI=1S/C24H34N4O5/c1-3-14-33-17-22(26-23(31)21(25)16-29)24(32)28-12-7-10-20(28)15-27(18(2)30)13-11-19-8-5-4-6-9-19/h1,4-6,8-9,20-22,29H,7,10-17,25H2,2H3,(H,26,31)/t20-,21-,22-/m0/s1
InChIKeyZOGPQVCBHHZPHB-FKBYEOEOSA-N
XLogP-0.48
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 15948569
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
CID 15948559
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 58756396
(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
CID 58756377
bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride
CID 169430734
benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate
CID 15948449
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
CID 58756362
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide
CID 58756378
1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,3-dicarboxylate
CID 24876800
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide (CID 58756373) is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide is C#CCOC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide?
The InChIKey is ZOGPQVCBHHZPHB-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-3-14-33-17-22(26-23(31)21(25)16-29)24(32)28-12-7-10-20(28)15-27(18(2)30)13-11-19-8-5-4-6-9-19/h1,4-6,8-9,20-22,29H,7,10-17,25H2,2H3,(H,26,31)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide has a molecular weight of 458.56 g/mol, XLogP of -0.48, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxypropan-2-yl]-2-amino-3-hydroxypropanamide is sourced from PubChem (CID 58756373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).