(3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide

C26H40N4O2 — CID 143136784

IUPAC(3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide
SMILESC/C=C\C=C(/CC)C(C(N)=O)(c1ccccc1)C1CCN(CCCCCNC(=O)CN)C1
InChIInChI=1S/C26H40N4O2/c1-3-5-12-21(4-2)26(25(28)32,22-13-8-6-9-14-22)23-15-18-30(20-23)17-11-7-10-16-29-24(31)19-27/h3,5-6,8-9,12-14,23H,4,7,10-11,15-20,27H2,1-2H3,(H2,28,32)(H,29,31)/b5-3-,21-12+
InChIKeyLAOYONXYKKUHFP-SQHXTBOYSA-N
MW440.63 g/mol
LogP2.89
Rot. Bonds13

About (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide

(3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide (PubChem CID 143136784) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide
PubChem CID143136784
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name(3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide
SMILESC/C=C\C=C(/CC)C(C(N)=O)(c1ccccc1)C1CCN(CCCCCNC(=O)CN)C1
InChIInChI=1S/C26H40N4O2/c1-3-5-12-21(4-2)26(25(28)32,22-13-8-6-9-14-22)23-15-18-30(20-23)17-11-7-10-16-29-24(31)19-27/h3,5-6,8-9,12-14,23H,4,7,10-11,15-20,27H2,1-2H3,(H2,28,32)(H,29,31)/b5-3-,21-12+
InChIKeyLAOYONXYKKUHFP-SQHXTBOYSA-N
XLogP2.89
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide?
The IUPAC name of (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide (CID 143136784) is (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide.
What is the SMILES notation for (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide?
The canonical SMILES for (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide is C/C=C\C=C(/CC)C(C(N)=O)(c1ccccc1)C1CCN(CCCCCNC(=O)CN)C1.
What is the InChIKey of (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide?
The InChIKey is LAOYONXYKKUHFP-SQHXTBOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-3-5-12-21(4-2)26(25(28)32,22-13-8-6-9-14-22)23-15-18-30(20-23)17-11-7-10-16-29-24(31)19-27/h3,5-6,8-9,12-14,23H,4,7,10-11,15-20,27H2,1-2H3,(H2,28,32)(H,29,31)/b5-3-,21-12+.
What are the key properties of (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide?
(3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide has a molecular weight of 440.63 g/mol, XLogP of 2.89, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-[1-[5-[(2-aminoacetyl)amino]pentyl]pyrrolidin-3-yl]-3-ethyl-2-phenylhepta-3,5-dienamide is sourced from PubChem (CID 143136784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).