N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C31H37FN4O7 — CID 15954233

IUPACN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C2\CCOC2=O)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C31H37FN4O7/c1-17(2)27(35-30(40)25-12-18(3)43-36-25)26(37)16-22(13-19-4-6-23(32)7-5-19)29(39)34-24(14-20-8-10-33-28(20)38)15-21-9-11-42-31(21)41/h4-7,12,15,17,20,22,24,27H,8-11,13-14,16H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)/b21-15+/t20-,22+,24-,27-/m0/s1
InChIKeyCALKYRSEXBYKAI-ILGFIILKSA-N
MW596.66 g/mol
LogP2.58
Rot. Bonds13

About N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 15954233) has the molecular formula C31H37FN4O7 and a molecular weight of 596.66 g/mol. Its IUPAC name is N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID15954233
Molecular FormulaC31H37FN4O7
Molecular Weight596.66 g/mol
Exact Mass596.26
IUPAC NameN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C2\CCOC2=O)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C31H37FN4O7/c1-17(2)27(35-30(40)25-12-18(3)43-36-25)26(37)16-22(13-19-4-6-23(32)7-5-19)29(39)34-24(14-20-8-10-33-28(20)38)15-21-9-11-42-31(21)41/h4-7,12,15,17,20,22,24,27H,8-11,13-14,16H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)/b21-15+/t20-,22+,24-,27-/m0/s1
InChIKeyCALKYRSEXBYKAI-ILGFIILKSA-N
XLogP2.58
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 15954233) is N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C2\CCOC2=O)C[C@@H]2CCNC2=O)C(C)C)no1.
What is the InChIKey of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is CALKYRSEXBYKAI-ILGFIILKSA-N. The full InChI is InChI=1S/C31H37FN4O7/c1-17(2)27(35-30(40)25-12-18(3)43-36-25)26(37)16-22(13-19-4-6-23(32)7-5-19)29(39)34-24(14-20-8-10-33-28(20)38)15-21-9-11-42-31(21)41/h4-7,12,15,17,20,22,24,27H,8-11,13-14,16H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)/b21-15+/t20-,22+,24-,27-/m0/s1.
What are the key properties of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 596.66 g/mol, XLogP of 2.58, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15954233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).