(4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide

C28H36F2N4O4 — CID 170312020

IUPAC(4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide
SMILESC=C(/C=C1/CN(C(CCC)C(=O)NC=O)C(=O)C1=C)CNC(=O)C(F)(F)C(=C)/C=C\C=C\N1CCCCC1
InChIInChI=1S/C28H36F2N4O4/c1-5-11-24(25(36)32-19-35)34-18-23(22(4)26(34)37)16-20(2)17-31-27(38)28(29,30)21(3)12-7-10-15-33-13-8-6-9-14-33/h7,10,12,15-16,19,24H,2-6,8-9,11,13-14,17-18H2,1H3,(H,31,38)(H,32,35,36)/b12-7-,15-10+,23-16-
InChIKeyHBEBOUWSBPWIRD-DSGQLOHOSA-N
MW530.62 g/mol
LogP3.17
Rot. Bonds13

About (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide

(4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide (PubChem CID 170312020) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide.

Molecular Properties

Compound Name(4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide
PubChem CID170312020
Molecular FormulaC28H36F2N4O4
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Name(4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide
SMILESC=C(/C=C1/CN(C(CCC)C(=O)NC=O)C(=O)C1=C)CNC(=O)C(F)(F)C(=C)/C=C\C=C\N1CCCCC1
InChIInChI=1S/C28H36F2N4O4/c1-5-11-24(25(36)32-19-35)34-18-23(22(4)26(34)37)16-20(2)17-31-27(38)28(29,30)21(3)12-7-10-15-33-13-8-6-9-14-33/h7,10,12,15-16,19,24H,2-6,8-9,11,13-14,17-18H2,1H3,(H,31,38)(H,32,35,36)/b12-7-,15-10+,23-16-
InChIKeyHBEBOUWSBPWIRD-DSGQLOHOSA-N
XLogP3.17
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide?
The IUPAC name of (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide (CID 170312020) is (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide.
What is the SMILES notation for (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide?
The canonical SMILES for (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide is C=C(/C=C1/CN(C(CCC)C(=O)NC=O)C(=O)C1=C)CNC(=O)C(F)(F)C(=C)/C=C\C=C\N1CCCCC1.
What is the InChIKey of (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide?
The InChIKey is HBEBOUWSBPWIRD-DSGQLOHOSA-N. The full InChI is InChI=1S/C28H36F2N4O4/c1-5-11-24(25(36)32-19-35)34-18-23(22(4)26(34)37)16-20(2)17-31-27(38)28(29,30)21(3)12-7-10-15-33-13-8-6-9-14-33/h7,10,12,15-16,19,24H,2-6,8-9,11,13-14,17-18H2,1H3,(H,31,38)(H,32,35,36)/b12-7-,15-10+,23-16-.
What are the key properties of (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide?
(4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide has a molecular weight of 530.62 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide is sourced from PubChem (CID 170312020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).