(2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid

C36H63N3O9 — CID 166963769

IUPAC(2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid
SMILESCO[C@@H]([C@@H](C)O)[C@@H](C)OC(C)(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)N[C@H](CCCOC(=O)N2CCN(C)CC2)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C36H63N3O9/c1-24(23-36(6,7)48-28(5)33(45-9)27(4)40)12-10-13-25(2)32-26(3)15-16-29(47-32)22-31(41)37-30(34(42)43)14-11-21-46-35(44)39-19-17-38(8)18-20-39/h10,12-13,24,26-30,32-33,40H,11,14-23H2,1-9H3,(H,37,41)(H,42,43)/b12-10+,25-13+/t24-,26+,27-,28-,29-,30-,32-,33+/m1/s1
InChIKeyDTWMRWKLUCQCEV-HVAVBREYSA-N
MW681.91 g/mol
LogP4.40
Rot. Bonds18

About (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid

(2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid (PubChem CID 166963769) has the molecular formula C36H63N3O9 and a molecular weight of 681.91 g/mol. Its IUPAC name is (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid
PubChem CID166963769
Molecular FormulaC36H63N3O9
Molecular Weight681.91 g/mol
Exact Mass681.46
IUPAC Name(2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid
SMILESCO[C@@H]([C@@H](C)O)[C@@H](C)OC(C)(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)N[C@H](CCCOC(=O)N2CCN(C)CC2)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C36H63N3O9/c1-24(23-36(6,7)48-28(5)33(45-9)27(4)40)12-10-13-25(2)32-26(3)15-16-29(47-32)22-31(41)37-30(34(42)43)14-11-21-46-35(44)39-19-17-38(8)18-20-39/h10,12-13,24,26-30,32-33,40H,11,14-23H2,1-9H3,(H,37,41)(H,42,43)/b12-10+,25-13+/t24-,26+,27-,28-,29-,30-,32-,33+/m1/s1
InChIKeyDTWMRWKLUCQCEV-HVAVBREYSA-N
XLogP4.40
TPSA147.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.91
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid with MolForge

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Related Compounds

2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 166963754
2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid
CID 162711746
methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 134940435
2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 10071727
methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate
CID 123903616
2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid
CID 174148053
5-methoxy-2-[[2-(oxan-2-yl)acetyl]amino]pentanoic acid
CID 81076491
2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 154929159
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81082451
5-methoxy-2-[[2-(oxan-2-yl)acetyl]amino]-5-oxopentanoic acid
CID 82787504
2-methoxyethyl 4-methylpiperazine-1-carboxylate
CID 90327658
1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one
CID 163653532

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid?
The IUPAC name of (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid (CID 166963769) is (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid?
The canonical SMILES for (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid is CO[C@@H]([C@@H](C)O)[C@@H](C)OC(C)(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)N[C@H](CCCOC(=O)N2CCN(C)CC2)C(=O)O)CC[C@@H]1C.
What is the InChIKey of (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid?
The InChIKey is DTWMRWKLUCQCEV-HVAVBREYSA-N. The full InChI is InChI=1S/C36H63N3O9/c1-24(23-36(6,7)48-28(5)33(45-9)27(4)40)12-10-13-25(2)32-26(3)15-16-29(47-32)22-31(41)37-30(34(42)43)14-11-21-46-35(44)39-19-17-38(8)18-20-39/h10,12-13,24,26-30,32-33,40H,11,14-23H2,1-9H3,(H,37,41)(H,42,43)/b12-10+,25-13+/t24-,26+,27-,28-,29-,30-,32-,33+/m1/s1.
What are the key properties of (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid?
(2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid has a molecular weight of 681.91 g/mol, XLogP of 4.40, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2R,5S,6S)-6-[(2E,4E,6S)-8-[(2R,3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]-5-(4-methylpiperazine-1-carbonyl)oxypentanoic acid is sourced from PubChem (CID 166963769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).