4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

C30H33ClFN5O4 — CID 145446734

IUPAC4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](C)C(=O)N2C(c3cc(F)cc(Cl)c3)CCC2C(C)(C)C#N)cc1C)C(N)=O
InChIInChI=1S/C30H33ClFN5O4/c1-16-10-19(6-8-24(16)41-25(27(35)38)11-17(2)34)28(39)36-18(3)29(40)37-23(7-9-26(37)30(4,5)15-33)20-12-21(31)14-22(32)13-20/h6,8,10-14,18,23,26,34H,7,9H2,1-5H3,(H2,35,38)(H,36,39)/b25-11+,34-17+/t18-,23?,26?/m1/s1
InChIKeyVYJOMAJIHFFHLJ-WIAXGAGBSA-N
MW582.08 g/mol
LogP4.98
Rot. Bonds9

About 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 145446734) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID145446734
Molecular FormulaC30H33ClFN5O4
Molecular Weight582.08 g/mol
Exact Mass581.22
IUPAC Name4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](C)C(=O)N2C(c3cc(F)cc(Cl)c3)CCC2C(C)(C)C#N)cc1C)C(N)=O
InChIInChI=1S/C30H33ClFN5O4/c1-16-10-19(6-8-24(16)41-25(27(35)38)11-17(2)34)28(39)36-18(3)29(40)37-23(7-9-26(37)30(4,5)15-33)20-12-21(31)14-22(32)13-20/h6,8,10-14,18,23,26,34H,7,9H2,1-5H3,(H2,35,38)(H,36,39)/b25-11+,34-17+/t18-,23?,26?/m1/s1
InChIKeyVYJOMAJIHFFHLJ-WIAXGAGBSA-N
XLogP4.98
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 145446734) is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is [H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](C)C(=O)N2C(c3cc(F)cc(Cl)c3)CCC2C(C)(C)C#N)cc1C)C(N)=O.
What is the InChIKey of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is VYJOMAJIHFFHLJ-WIAXGAGBSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-16-10-19(6-8-24(16)41-25(27(35)38)11-17(2)34)28(39)36-18(3)29(40)37-23(7-9-26(37)30(4,5)15-33)20-12-21(31)14-22(32)13-20/h6,8,10-14,18,23,26,34H,7,9H2,1-5H3,(H2,35,38)(H,36,39)/b25-11+,34-17+/t18-,23?,26?/m1/s1.
What are the key properties of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 582.08 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 145446734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).