[(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite

C29H33IN2O4 — CID 170296481

IUPAC[(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite
SMILESC#CCN(C)CCNC(=O)CCOc1ccc(Cc2cc([C@@H]3OCCC[C@H]3OI)ccc2C#C)cc1
InChIInChI=1S/C29H33IN2O4/c1-4-16-32(3)17-15-31-28(33)14-19-34-26-12-8-22(9-13-26)20-25-21-24(11-10-23(25)5-2)29-27(36-30)7-6-18-35-29/h1-2,8-13,21,27,29H,6-7,14-20H2,3H3,(H,31,33)/t27-,29+/m1/s1
InChIKeyZGZIGRLSUDGZQU-PXJZQJOASA-N
MW600.50 g/mol
LogP4.30
Rot. Bonds12

About [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite

[(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite (PubChem CID 170296481) has the molecular formula C29H33IN2O4 and a molecular weight of 600.50 g/mol. Its IUPAC name is [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite.

Molecular Properties

Compound Name[(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite
PubChem CID170296481
Molecular FormulaC29H33IN2O4
Molecular Weight600.50 g/mol
Exact Mass600.15
IUPAC Name[(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite
SMILESC#CCN(C)CCNC(=O)CCOc1ccc(Cc2cc([C@@H]3OCCC[C@H]3OI)ccc2C#C)cc1
InChIInChI=1S/C29H33IN2O4/c1-4-16-32(3)17-15-31-28(33)14-19-34-26-12-8-22(9-13-26)20-25-21-24(11-10-23(25)5-2)29-27(36-30)7-6-18-35-29/h1-2,8-13,21,27,29H,6-7,14-20H2,3H3,(H,31,33)/t27-,29+/m1/s1
InChIKeyZGZIGRLSUDGZQU-PXJZQJOASA-N
XLogP4.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 166850424
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
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
CID 169294152
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-6-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]hex-5-enamide
CID 166850355
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
N-[2-(oxolan-2-yl)ethyl]-3-phenoxypropanamide
CID 75871156
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,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 163931297
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid
CID 142320007
N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
CID 133081852
N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]oxolane-2-carboxamide
CID 108541899

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite?
The IUPAC name of [(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) is [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite.
What is the SMILES notation for [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite?
The canonical SMILES for [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite is C#CCN(C)CCNC(=O)CCOc1ccc(Cc2cc([C@@H]3OCCC[C@H]3OI)ccc2C#C)cc1.
What is the InChIKey of [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite?
The InChIKey is ZGZIGRLSUDGZQU-PXJZQJOASA-N. The full InChI is InChI=1S/C29H33IN2O4/c1-4-16-32(3)17-15-31-28(33)14-19-34-26-12-8-22(9-13-26)20-25-21-24(11-10-23(25)5-2)29-27(36-30)7-6-18-35-29/h1-2,8-13,21,27,29H,6-7,14-20H2,3H3,(H,31,33)/t27-,29+/m1/s1.
What are the key properties of [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite?
[(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite has a molecular weight of 600.50 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[4-ethynyl-3-[[4-[3-[2-[methyl(prop-2-ynyl)amino]ethylamino]-3-oxopropoxy]phenyl]methyl]phenyl]oxan-3-yl] hypoiodite is sourced from PubChem (CID 170296481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).