3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

C37H46N4O8 — CID 166846207

IUPAC3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESC#CCN(C)C(=O)CN1CCN(C(=O)C(C)(C)NC(=O)CCOc2ccc(Cc3cc([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)ccc3C#C)cc2)CC1
InChIInChI=1S/C37H46N4O8/c1-6-15-39(5)32(44)23-40-16-18-41(19-17-40)36(47)37(3,4)38-31(43)14-20-48-29-12-8-25(9-13-29)21-28-22-27(11-10-26(28)7-2)35-34(46)33(45)30(42)24-49-35/h1-2,8-13,22,30,33-35,42,45-46H,14-21,23-24H2,3-5H3,(H,38,43)/t30-,33+,34-,35+/m1/s1
InChIKeyMDOCECWCXGEXDN-CKIIDYPVSA-N
MW674.80 g/mol
LogP0.31
Rot. Bonds12

About 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 166846207) has the molecular formula C37H46N4O8 and a molecular weight of 674.80 g/mol. Its IUPAC name is 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
PubChem CID166846207
Molecular FormulaC37H46N4O8
Molecular Weight674.80 g/mol
Exact Mass674.33
IUPAC Name3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESC#CCN(C)C(=O)CN1CCN(C(=O)C(C)(C)NC(=O)CCOc2ccc(Cc3cc([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)ccc3C#C)cc2)CC1
InChIInChI=1S/C37H46N4O8/c1-6-15-39(5)32(44)23-40-16-18-41(19-17-40)36(47)37(3,4)38-31(43)14-20-48-29-12-8-25(9-13-29)21-28-22-27(11-10-26(28)7-2)35-34(46)33(45)30(42)24-49-35/h1-2,8-13,22,30,33-35,42,45-46H,14-21,23-24H2,3-5H3,(H,38,43)/t30-,33+,34-,35+/m1/s1
InChIKeyMDOCECWCXGEXDN-CKIIDYPVSA-N
XLogP0.31
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide
CID 166850468
[(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite
CID 170296481
N-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081857
2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide
CID 166846121
(2S,3R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 163931297
N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081859
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143726285
2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846135
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,4S)-1-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 178027123
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The IUPAC name of 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (CID 166846207) is 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is C#CCN(C)C(=O)CN1CCN(C(=O)C(C)(C)NC(=O)CCOc2ccc(Cc3cc([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)ccc3C#C)cc2)CC1.
What is the InChIKey of 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The InChIKey is MDOCECWCXGEXDN-CKIIDYPVSA-N. The full InChI is InChI=1S/C37H46N4O8/c1-6-15-39(5)32(44)23-40-16-18-41(19-17-40)36(47)37(3,4)38-31(43)14-20-48-29-12-8-25(9-13-29)21-28-22-27(11-10-26(28)7-2)35-34(46)33(45)30(42)24-49-35/h1-2,8-13,22,30,33-35,42,45-46H,14-21,23-24H2,3-5H3,(H,38,43)/t30-,33+,34-,35+/m1/s1.
What are the key properties of 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 674.80 g/mol, XLogP of 0.31, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-ethynyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]-N-[2-methyl-1-[4-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 166846207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).