(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide

C27H41N3O7 — CID 172936179

IUPAC(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide
SMILESCO[C@H](/C(=N/OCC(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)CO)[C@@H](O)[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C27H41N3O7/c1-16(14-31)29-26(35)18(11-19-13-28-22-10-8-7-9-21(19)22)12-20(33)15-37-30-23(24(34)17(2)32)25(36-6)27(3,4)5/h7-10,13,16-18,24-25,28,31-32,34H,11-12,14-15H2,1-6H3,(H,29,35)/b30-23+/t16?,17-,18-,24+,25-/m1/s1
InChIKeyYLLGRBOJNXNJNV-JGIZLQSPSA-N
MW519.64 g/mol
LogP1.96
Rot. Bonds14

About (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide

(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide (PubChem CID 172936179) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide.

Molecular Properties

Compound Name(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide
PubChem CID172936179
Molecular FormulaC27H41N3O7
Molecular Weight519.64 g/mol
Exact Mass519.29
IUPAC Name(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide
SMILESCO[C@H](/C(=N/OCC(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)CO)[C@@H](O)[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C27H41N3O7/c1-16(14-31)29-26(35)18(11-19-13-28-22-10-8-7-9-21(19)22)12-20(33)15-37-30-23(24(34)17(2)32)25(36-6)27(3,4)5/h7-10,13,16-18,24-25,28,31-32,34H,11-12,14-15H2,1-6H3,(H,29,35)/b30-23+/t16?,17-,18-,24+,25-/m1/s1
InChIKeyYLLGRBOJNXNJNV-JGIZLQSPSA-N
XLogP1.96
TPSA153.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide with MolForge

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Related Compounds

2-[(E)-[(3S)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-[1-(3,3-dimethylazetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 170263333
(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 146550830
(2S)-2-[[2-[(E)-[(2S,4R,5R)-4,5-dihydroxy-2-methoxyhexan-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-(1H-indol-3-ylmethyl)propanamide
CID 146550749
methyl (2S)-2-[[(2S)-2-[[2-[(E)-[(2R,3R,5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(6-methyl-6,7-dihydro-1H-indol-3-yl)propanoate
CID 146550959
2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid
CID 157337156
N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]-2-methoxyacetamide
CID 53348431
tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
CID 160543716
(2R)-5-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 160669671
N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol
CID 171517761
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide?
The IUPAC name of (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide (CID 172936179) is (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide.
What is the SMILES notation for (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide?
The canonical SMILES for (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide is CO[C@H](/C(=N/OCC(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)CO)[C@@H](O)[C@@H](C)O)C(C)(C)C.
What is the InChIKey of (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide?
The InChIKey is YLLGRBOJNXNJNV-JGIZLQSPSA-N. The full InChI is InChI=1S/C27H41N3O7/c1-16(14-31)29-26(35)18(11-19-13-28-22-10-8-7-9-21(19)22)12-20(33)15-37-30-23(24(34)17(2)32)25(36-6)27(3,4)5/h7-10,13,16-18,24-25,28,31-32,34H,11-12,14-15H2,1-6H3,(H,29,35)/b30-23+/t16?,17-,18-,24+,25-/m1/s1.
What are the key properties of (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide?
(2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide has a molecular weight of 519.64 g/mol, XLogP of 1.96, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(E)-[(3S,5R,6R)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-(1-hydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxopentanamide is sourced from PubChem (CID 172936179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).