N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide

C32H35N3O5 — CID 45273212

IUPACN-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide
SMILESC#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C32H35N3O5/c1-2-3-5-14-29(37)33-27(21-23-15-17-25(18-16-23)30(38)24-10-6-4-7-11-24)31(39)35-20-9-13-28(35)32(40)34-19-8-12-26(34)22-36/h1,4,6-7,10-11,15-18,22,26-28H,3,5,8-9,12-14,19-21H2,(H,33,37)/t26-,27-,28-/m0/s1
InChIKeyQOGNUJDBYKOFKR-KCHLEUMXSA-N
MW541.65 g/mol
LogP2.93
Rot. Bonds11

About N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide

N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide (PubChem CID 45273212) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide
PubChem CID45273212
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC NameN-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide
SMILESC#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C32H35N3O5/c1-2-3-5-14-29(37)33-27(21-23-15-17-25(18-16-23)30(38)24-10-6-4-7-11-24)31(39)35-20-9-13-28(35)32(40)34-19-8-12-26(34)22-36/h1,4,6-7,10-11,15-18,22,26-28H,3,5,8-9,12-14,19-21H2,(H,33,37)/t26-,27-,28-/m0/s1
InChIKeyQOGNUJDBYKOFKR-KCHLEUMXSA-N
XLogP2.93
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide?
The IUPAC name of N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide (CID 45273212) is N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide.
What is the SMILES notation for N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide?
The canonical SMILES for N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide is C#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide?
The InChIKey is QOGNUJDBYKOFKR-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-2-3-5-14-29(37)33-27(21-23-15-17-25(18-16-23)30(38)24-10-6-4-7-11-24)31(39)35-20-9-13-28(35)32(40)34-19-8-12-26(34)22-36/h1,4,6-7,10-11,15-18,22,26-28H,3,5,8-9,12-14,19-21H2,(H,33,37)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide?
N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide has a molecular weight of 541.65 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide is sourced from PubChem (CID 45273212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).