1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C22H33N3O5 — CID 123907745

IUPAC1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCOC(O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C=O
InChIInChI=1S/C22H33N3O5/c1-15(2)12-17(23-21(28)19-10-7-11-25(19)14-26)20(27)24-18(22(29)30-3)13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-19,22,29H,7,10-13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyCHIHQRQCYFACAM-UHFFFAOYSA-N
MW419.52 g/mol
LogP0.83
Rot. Bonds11

About 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123907745) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID123907745
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCOC(O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C=O
InChIInChI=1S/C22H33N3O5/c1-15(2)12-17(23-21(28)19-10-7-11-25(19)14-26)20(27)24-18(22(29)30-3)13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-19,22,29H,7,10-13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyCHIHQRQCYFACAM-UHFFFAOYSA-N
XLogP0.83
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-[[(2S)-2-[[(2S)-1-oxaldehydoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 11080528
1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 88557039
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10530537
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124893

Frequently Asked Questions

What is the IUPAC name of 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 123907745) is 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is COC(O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C=O.
What is the InChIKey of 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CHIHQRQCYFACAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-15(2)12-17(23-21(28)19-10-7-11-25(19)14-26)20(27)24-18(22(29)30-3)13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-19,22,29H,7,10-13H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 0.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123907745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).