N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide

C23H37N3O4S — CID 143154745

IUPACN-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
SMILESC/C=C(\C=C/CC(C)N(CCC)C(=O)C(O)C(O)C(=O)NCCc1cccs1)NCC
InChIInChI=1S/C23H37N3O4S/c1-5-15-26(17(4)10-8-11-18(6-2)24-7-3)23(30)21(28)20(27)22(29)25-14-13-19-12-9-16-31-19/h6,8-9,11-12,16-17,20-21,24,27-28H,5,7,10,13-15H2,1-4H3,(H,25,29)/b11-8-,18-6+
InChIKeyJYBVPVJOFZLMAW-PQWBMGSUSA-N
MW451.63 g/mol
LogP2.22
Rot. Bonds14

About N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide

N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide (PubChem CID 143154745) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide.

Molecular Properties

Compound NameN-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
PubChem CID143154745
Molecular FormulaC23H37N3O4S
Molecular Weight451.63 g/mol
Exact Mass451.25
IUPAC NameN-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
SMILESC/C=C(\C=C/CC(C)N(CCC)C(=O)C(O)C(O)C(=O)NCCc1cccs1)NCC
InChIInChI=1S/C23H37N3O4S/c1-5-15-26(17(4)10-8-11-18(6-2)24-7-3)23(30)21(28)20(27)22(29)25-14-13-19-12-9-16-31-19/h6,8-9,11-12,16-17,20-21,24,27-28H,5,7,10,13-15H2,1-4H3,(H,25,29)/b11-8-,18-6+
InChIKeyJYBVPVJOFZLMAW-PQWBMGSUSA-N
XLogP2.22
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide with MolForge

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Related Compounds

acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
CID 143154931
N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane
CID 143154853
(2R,3R)-2,3-dihydroxy-N-methyl-N-(2-phenylethyl)-N'-(2-thiophen-2-ylethyl)butanediamide
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(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
CID 11682301
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
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2-[ethyl(methyl)amino]-N-(2-thiophen-2-ylethyl)butanamide
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CID 111120759
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CID 47207166
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ethyl 2-(2-thiophen-2-ylethylcarbamoyloxy)propanoate
CID 13111463
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
The IUPAC name of N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide (CID 143154745) is N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide.
What is the SMILES notation for N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
The canonical SMILES for N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide is C/C=C(\C=C/CC(C)N(CCC)C(=O)C(O)C(O)C(=O)NCCc1cccs1)NCC.
What is the InChIKey of N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
The InChIKey is JYBVPVJOFZLMAW-PQWBMGSUSA-N. The full InChI is InChI=1S/C23H37N3O4S/c1-5-15-26(17(4)10-8-11-18(6-2)24-7-3)23(30)21(28)20(27)22(29)25-14-13-19-12-9-16-31-19/h6,8-9,11-12,16-17,20-21,24,27-28H,5,7,10,13-15H2,1-4H3,(H,25,29)/b11-8-,18-6+.
What are the key properties of N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide?
N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide has a molecular weight of 451.63 g/mol, XLogP of 2.22, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide is sourced from PubChem (CID 143154745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).