[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate

C37H41N5O8 — CID 11721700

IUPAC[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C37H41N5O8/c1-23(43)50-32-14-6-5-11-27(32)34(46)39-28(22-25-15-17-26(44)18-16-25)37(49)42-20-8-13-31(42)35(47)40-29(21-24-9-3-2-4-10-24)36(48)41-19-7-12-30(41)33(38)45/h2-6,9-11,14-18,28-31,44H,7-8,12-13,19-22H2,1H3,(H2,38,45)(H,39,46)(H,40,47)/t28-,29-,30-,31-/m0/s1
InChIKeyLIZRNOZIGQAOAY-ORYMTKCHSA-N
MW683.76 g/mol
LogP1.85
Rot. Bonds12

About [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate

[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate (PubChem CID 11721700) has the molecular formula C37H41N5O8 and a molecular weight of 683.76 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate
PubChem CID11721700
Molecular FormulaC37H41N5O8
Molecular Weight683.76 g/mol
Exact Mass683.30
IUPAC Name[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C37H41N5O8/c1-23(43)50-32-14-6-5-11-27(32)34(46)39-28(22-25-15-17-26(44)18-16-25)37(49)42-20-8-13-31(42)35(47)40-29(21-24-9-3-2-4-10-24)36(48)41-19-7-12-30(41)33(38)45/h2-6,9-11,14-18,28-31,44H,7-8,12-13,19-22H2,1H3,(H2,38,45)(H,39,46)(H,40,47)/t28-,29-,30-,31-/m0/s1
InChIKeyLIZRNOZIGQAOAY-ORYMTKCHSA-N
XLogP1.85
TPSA188.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.76
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296897
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19950303
2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492131
(3S)-3-[(2-acetyloxybenzoyl)amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 25077531
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71408952
(2R)-1-[(2S)-2-[[2-[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 52941055

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate (CID 11721700) is [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is LIZRNOZIGQAOAY-ORYMTKCHSA-N. The full InChI is InChI=1S/C37H41N5O8/c1-23(43)50-32-14-6-5-11-27(32)34(46)39-28(22-25-15-17-26(44)18-16-25)37(49)42-20-8-13-31(42)35(47)40-29(21-24-9-3-2-4-10-24)36(48)41-19-7-12-30(41)33(38)45/h2-6,9-11,14-18,28-31,44H,7-8,12-13,19-22H2,1H3,(H2,38,45)(H,39,46)(H,40,47)/t28-,29-,30-,31-/m0/s1.
What are the key properties of [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate?
[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 683.76 g/mol, XLogP of 1.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 11721700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).