(3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid

C38H45IN4O7 — CID 152938243

IUPAC(3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CI)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C38H45IN4O7/c39-25-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-33(44)40-31(26-35(46)47)36(48)41-30-21-19-20-28-29(30)27-43(38(28)50)32-23-24-34(45)42-37(32)49/h1,3-4,6-7,9-10,12-13,15-16,18-21,31-32H,2,5,8,11,14,17,22-27H2,(H,40,44)(H,41,48)(H,46,47)(H,42,45,49)/b3-1-,6-4-,9-7-,12-10-,15-13-,18-16-/t31-,32?/m0/s1
InChIKeyUMHKQMLQKOTOEG-MJMWZHPGSA-N
MW796.70 g/mol
LogP5.85
Rot. Bonds20

About (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid

(3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid (PubChem CID 152938243) has the molecular formula C38H45IN4O7 and a molecular weight of 796.70 g/mol. Its IUPAC name is (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid
PubChem CID152938243
Molecular FormulaC38H45IN4O7
Molecular Weight796.70 g/mol
Exact Mass796.23
IUPAC Name(3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CI)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C38H45IN4O7/c39-25-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-33(44)40-31(26-35(46)47)36(48)41-30-21-19-20-28-29(30)27-43(38(28)50)32-23-24-34(45)42-37(32)49/h1,3-4,6-7,9-10,12-13,15-16,18-21,31-32H,2,5,8,11,14,17,22-27H2,(H,40,44)(H,41,48)(H,46,47)(H,42,45,49)/b3-1-,6-4-,9-7-,12-10-,15-13-,18-16-/t31-,32?/m0/s1
InChIKeyUMHKQMLQKOTOEG-MJMWZHPGSA-N
XLogP5.85
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.70
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid
CID 70945161
(5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 70945026
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-enamide
CID 73293262
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid
CID 175815332
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid (CID 152938243) is (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid is O=C(O)C[C@H](NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CI)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid?
The InChIKey is UMHKQMLQKOTOEG-MJMWZHPGSA-N. The full InChI is InChI=1S/C38H45IN4O7/c39-25-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-33(44)40-31(26-35(46)47)36(48)41-30-21-19-20-28-29(30)27-43(38(28)50)32-23-24-34(45)42-37(32)49/h1,3-4,6-7,9-10,12-13,15-16,18-21,31-32H,2,5,8,11,14,17,22-27H2,(H,40,44)(H,41,48)(H,46,47)(H,42,45,49)/b3-1-,6-4-,9-7-,12-10-,15-13-,18-16-/t31-,32?/m0/s1.
What are the key properties of (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid has a molecular weight of 796.70 g/mol, XLogP of 5.85, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-21-iodohenicosa-4,7,10,13,16,19-hexaenoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 152938243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).