[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate

C48H82N6O13 — CID 156580635

IUPAC[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
InChIInChI=1S/C48H82N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-42(57)49-41(22-19-29-54(66)44(59)34-37(3)25-31-56)48(63)67-32-26-38(4)35-45(60)53(65)28-18-21-40-47(62)50-39(46(61)51-40)20-17-27-52(64)43(58)33-36(2)24-30-55/h33-35,39-41,55-56,64-66H,5-32H2,1-4H3,(H,49,57)(H,50,62)(H,51,61)/b36-33+,37-34+,38-35+/t39-,40-,41-/m0/s1
InChIKeyHLBIEWGOVDRXPB-QDRIXOEJSA-N
MW951.21 g/mol
LogP5.08
Rot. Bonds37

About [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate

[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate (PubChem CID 156580635) has the molecular formula C48H82N6O13 and a molecular weight of 951.21 g/mol. Its IUPAC name is [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate.

Molecular Properties

Compound Name[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate
PubChem CID156580635
Molecular FormulaC48H82N6O13
Molecular Weight951.21 g/mol
Exact Mass950.59
IUPAC Name[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
InChIInChI=1S/C48H82N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-42(57)49-41(22-19-29-54(66)44(59)34-37(3)25-31-56)48(63)67-32-26-38(4)35-45(60)53(65)28-18-21-40-47(62)50-39(46(61)51-40)20-17-27-52(64)43(58)33-36(2)24-30-55/h33-35,39-41,55-56,64-66H,5-32H2,1-4H3,(H,49,57)(H,50,62)(H,51,61)/b36-33+,37-34+,38-35+/t39-,40-,41-/m0/s1
InChIKeyHLBIEWGOVDRXPB-QDRIXOEJSA-N
XLogP5.08
TPSA275.68 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.21
LogP ≤ 55.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate with MolForge

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Related Compounds

[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] 2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
CID 132519892
[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
CID 25090052
[5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
CID 170989032
[(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate
CID 6912392
(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
CID 46844356
[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate
CID 157495503
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
[5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate
CID 23585854

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate?
The IUPAC name of [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate (CID 156580635) is [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate.
What is the SMILES notation for [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate?
The canonical SMILES for [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate is CCCCCCCCCCCCCCC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O.
What is the InChIKey of [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate?
The InChIKey is HLBIEWGOVDRXPB-QDRIXOEJSA-N. The full InChI is InChI=1S/C48H82N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-42(57)49-41(22-19-29-54(66)44(59)34-37(3)25-31-56)48(63)67-32-26-38(4)35-45(60)53(65)28-18-21-40-47(62)50-39(46(61)51-40)20-17-27-52(64)43(58)33-36(2)24-30-55/h33-35,39-41,55-56,64-66H,5-32H2,1-4H3,(H,49,57)(H,50,62)(H,51,61)/b36-33+,37-34+,38-35+/t39-,40-,41-/m0/s1.
What are the key properties of [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate?
[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate has a molecular weight of 951.21 g/mol, XLogP of 5.08, 37 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate is sourced from PubChem (CID 156580635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).