methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate

C28H29N5O4 — CID 144881428

IUPACmethyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
SMILES[H]/N=C(C(=O)NC(C(=O)OC)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)\C(C)=C(/N)C=C
InChIInChI=1S/C28H29N5O4/c1-4-23(29)18(2)25(30)27(35)32-26(28(36)37-3)22-14-21(15-31-16-22)13-19-8-10-20(11-9-19)17-33-12-6-5-7-24(33)34/h4-12,14-16,26,30H,1,13,17,29H2,2-3H3,(H,32,35)/b23-18-,30-25+
InChIKeyUFQALVXKTGWNMT-HYDFTFLBSA-N
MW499.57 g/mol
LogP2.65
Rot. Bonds10

About methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate

methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (PubChem CID 144881428) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
PubChem CID144881428
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Namemethyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
SMILES[H]/N=C(C(=O)NC(C(=O)OC)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)\C(C)=C(/N)C=C
InChIInChI=1S/C28H29N5O4/c1-4-23(29)18(2)25(30)27(35)32-26(28(36)37-3)22-14-21(15-31-16-22)13-19-8-10-20(11-9-19)17-33-12-6-5-7-24(33)34/h4-12,14-16,26,30H,1,13,17,29H2,2-3H3,(H,32,35)/b23-18-,30-25+
InChIKeyUFQALVXKTGWNMT-HYDFTFLBSA-N
XLogP2.65
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (CID 144881428) is methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is [H]/N=C(C(=O)NC(C(=O)OC)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)\C(C)=C(/N)C=C.
What is the InChIKey of methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The InChIKey is UFQALVXKTGWNMT-HYDFTFLBSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-4-23(29)18(2)25(30)27(35)32-26(28(36)37-3)22-14-21(15-31-16-22)13-19-8-10-20(11-9-19)17-33-12-6-5-7-24(33)34/h4-12,14-16,26,30H,1,13,17,29H2,2-3H3,(H,32,35)/b23-18-,30-25+.
What are the key properties of methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate has a molecular weight of 499.57 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is sourced from PubChem (CID 144881428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).