(E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid

C21H30N4O4 — CID 142583454

IUPAC(E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid
SMILESC=C/C(=C\CC)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCNc1cc(C)ccn1
InChIInChI=1S/C21H30N4O4/c1-4-7-16(5-2)17(13-21(28)29)25-20(27)14-24-19(26)8-6-10-22-18-12-15(3)9-11-23-18/h5,7,9,11-12,17H,2,4,6,8,10,13-14H2,1,3H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/b16-7+/t17-/m0/s1
InChIKeyGWNFSCHQBYIGDO-BNSMALCHSA-N
MW402.50 g/mol
LogP2.18
Rot. Bonds13

About (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid

(E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid (PubChem CID 142583454) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid
PubChem CID142583454
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid
SMILESC=C/C(=C\CC)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCNc1cc(C)ccn1
InChIInChI=1S/C21H30N4O4/c1-4-7-16(5-2)17(13-21(28)29)25-20(27)14-24-19(26)8-6-10-22-18-12-15(3)9-11-23-18/h5,7,9,11-12,17H,2,4,6,8,10,13-14H2,1,3H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/b16-7+/t17-/m0/s1
InChIKeyGWNFSCHQBYIGDO-BNSMALCHSA-N
XLogP2.18
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066
4-[(4-methyl-2-pyridinyl)amino]-N-prop-2-enylbutanamide
CID 162756422
CID 70012004
CID 70012004
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
CID 70012491
CID 70012491
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 173243725
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
CID 70010998
3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 18518068
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138

Frequently Asked Questions

What is the IUPAC name of (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid?
The IUPAC name of (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid (CID 142583454) is (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid.
What is the SMILES notation for (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid?
The canonical SMILES for (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid is C=C/C(=C\CC)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCNc1cc(C)ccn1.
What is the InChIKey of (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid?
The InChIKey is GWNFSCHQBYIGDO-BNSMALCHSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-7-16(5-2)17(13-21(28)29)25-20(27)14-24-19(26)8-6-10-22-18-12-15(3)9-11-23-18/h5,7,9,11-12,17H,2,4,6,8,10,13-14H2,1,3H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/b16-7+/t17-/m0/s1.
What are the key properties of (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid?
(E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid has a molecular weight of 402.50 g/mol, XLogP of 2.18, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid is sourced from PubChem (CID 142583454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).