(5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

C29H43N3O9S — CID 10393944

IUPAC(5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
SMILESCC/C=C/C/C=C\C/C=C\C=C\C=C\C(SC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C29H43N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23(22(33)15-14-17-25(35)36)42-28(27(39)31-20-26(37)38)32-24(34)19-18-21(30)29(40)41/h3-4,6-7,9-13,16,21-23,28,33H,2,5,8,14-15,17-20,30H2,1H3,(H,31,39)(H,32,34)(H,35,36)(H,37,38)(H,40,41)/b4-3+,7-6-,10-9-,12-11+,16-13+/t21-,22-,23?,28?/m0/s1
InChIKeyQENFHQGTHYWHLL-ZJTMRWSSSA-N
MW609.74 g/mol
LogP2.51
Rot. Bonds23

About (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

(5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid (PubChem CID 10393944) has the molecular formula C29H43N3O9S and a molecular weight of 609.74 g/mol. Its IUPAC name is (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid.

Molecular Properties

Compound Name(5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
PubChem CID10393944
Molecular FormulaC29H43N3O9S
Molecular Weight609.74 g/mol
Exact Mass609.27
IUPAC Name(5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
SMILESCC/C=C/C/C=C\C/C=C\C=C\C=C\C(SC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C29H43N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23(22(33)15-14-17-25(35)36)42-28(27(39)31-20-26(37)38)32-24(34)19-18-21(30)29(40)41/h3-4,6-7,9-13,16,21-23,28,33H,2,5,8,14-15,17-20,30H2,1H3,(H,31,39)(H,32,34)(H,35,36)(H,37,38)(H,40,41)/b4-3+,7-6-,10-9-,12-11+,16-13+/t21-,22-,23?,28?/m0/s1
InChIKeyQENFHQGTHYWHLL-ZJTMRWSSSA-N
XLogP2.51
TPSA216.35 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 52.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?
The IUPAC name of (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid (CID 10393944) is (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid.
What is the SMILES notation for (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?
The canonical SMILES for (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid is CC/C=C/C/C=C\C/C=C\C=C\C=C\C(SC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?
The InChIKey is QENFHQGTHYWHLL-ZJTMRWSSSA-N. The full InChI is InChI=1S/C29H43N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23(22(33)15-14-17-25(35)36)42-28(27(39)31-20-26(37)38)32-24(34)19-18-21(30)29(40)41/h3-4,6-7,9-13,16,21-23,28,33H,2,5,8,14-15,17-20,30H2,1H3,(H,31,39)(H,32,34)(H,35,36)(H,37,38)(H,40,41)/b4-3+,7-6-,10-9-,12-11+,16-13+/t21-,22-,23?,28?/m0/s1.
What are the key properties of (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?
(5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid has a molecular weight of 609.74 g/mol, XLogP of 2.51, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7E,9E,11Z,14Z,17E)-6-[1-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-(carboxymethylamino)-2-oxoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid is sourced from PubChem (CID 10393944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).