(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

C29H47N3O6 — CID 90141330

IUPAC(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(/C=C/[C@H]1O[C@H](CNC(=O)CCN)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C
InChIInChI=1S/C29H47N3O6/c1-18(2)6-11-27(34)32-23-14-20(4)24(37-21(23)5)9-7-19(3)8-10-25-28(35)29(17-36-29)15-22(38-25)16-31-26(33)12-13-30/h6-8,10-11,18,20-25,28,35H,9,12-17,30H2,1-5H3,(H,31,33)(H,32,34)/b10-8+,11-6-,19-7+/t20-,21+,22-,23+,24-,25+,28+,29+/m0/s1
InChIKeyJIQAPDFYKXZKRK-UGFJALNZSA-N
MW533.71 g/mol
LogP2.14
Rot. Bonds11

About (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (PubChem CID 90141330) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
PubChem CID90141330
Molecular FormulaC29H47N3O6
Molecular Weight533.71 g/mol
Exact Mass533.35
IUPAC Name(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(/C=C/[C@H]1O[C@H](CNC(=O)CCN)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C
InChIInChI=1S/C29H47N3O6/c1-18(2)6-11-27(34)32-23-14-20(4)24(37-21(23)5)9-7-19(3)8-10-25-28(35)29(17-36-29)15-22(38-25)16-31-26(33)12-13-30/h6-8,10-11,18,20-25,28,35H,9,12-17,30H2,1-5H3,(H,31,33)(H,32,34)/b10-8+,11-6-,19-7+/t20-,21+,22-,23+,24-,25+,28+,29+/m0/s1
InChIKeyJIQAPDFYKXZKRK-UGFJALNZSA-N
XLogP2.14
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (CID 90141330) is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is CC(/C=C/[C@H]1O[C@H](CNC(=O)CCN)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.
What is the InChIKey of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The InChIKey is JIQAPDFYKXZKRK-UGFJALNZSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-18(2)6-11-27(34)32-23-14-20(4)24(37-21(23)5)9-7-19(3)8-10-25-28(35)29(17-36-29)15-22(38-25)16-31-26(33)12-13-30/h6-8,10-11,18,20-25,28,35H,9,12-17,30H2,1-5H3,(H,31,33)(H,32,34)/b10-8+,11-6-,19-7+/t20-,21+,22-,23+,24-,25+,28+,29+/m0/s1.
What are the key properties of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 533.71 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[(3-aminopropanoylamino)methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 90141330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).