N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide

C38H46N4O6 — CID 45268946

IUPACN-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide
SMILESC#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C38H46N4O6/c1-2-3-6-17-34(44)40-32(26-28-19-21-30(22-20-28)36(46)29-13-7-4-8-14-29)37(47)39-23-10-5-9-18-35(45)42-25-12-16-33(42)38(48)41-24-11-15-31(41)27-43/h1,4,7-8,13-14,19-22,27,31-33H,3,5-6,9-12,15-18,23-26H2,(H,39,47)(H,40,44)/t31-,32-,33-/m0/s1
InChIKeyJWTFOTFQJMCLNW-ZDCRTTOTSA-N
MW654.81 g/mol
LogP3.61
Rot. Bonds17

About N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide

N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide (PubChem CID 45268946) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide
PubChem CID45268946
Molecular FormulaC38H46N4O6
Molecular Weight654.81 g/mol
Exact Mass654.34
IUPAC NameN-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide
SMILESC#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C38H46N4O6/c1-2-3-6-17-34(44)40-32(26-28-19-21-30(22-20-28)36(46)29-13-7-4-8-14-29)37(47)39-23-10-5-9-18-35(45)42-25-12-16-33(42)38(48)41-24-11-15-31(41)27-43/h1,4,7-8,13-14,19-22,27,31-33H,3,5-6,9-12,15-18,23-26H2,(H,39,47)(H,40,44)/t31-,32-,33-/m0/s1
InChIKeyJWTFOTFQJMCLNW-ZDCRTTOTSA-N
XLogP3.61
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide?
The IUPAC name of N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide (CID 45268946) is N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide.
What is the SMILES notation for N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide?
The canonical SMILES for N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide is C#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide?
The InChIKey is JWTFOTFQJMCLNW-ZDCRTTOTSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-2-3-6-17-34(44)40-32(26-28-19-21-30(22-20-28)36(46)29-13-7-4-8-14-29)37(47)39-23-10-5-9-18-35(45)42-25-12-16-33(42)38(48)41-24-11-15-31(41)27-43/h1,4,7-8,13-14,19-22,27,31-33H,3,5-6,9-12,15-18,23-26H2,(H,39,47)(H,40,44)/t31-,32-,33-/m0/s1.
What are the key properties of N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide?
N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide has a molecular weight of 654.81 g/mol, XLogP of 3.61, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide is sourced from PubChem (CID 45268946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).