(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol

C36H49N3O7 — CID 162801593

IUPAC(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
SMILESNc1cc([C@@H](Cc2ccc[nH]2)C[C@H](Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@@H](CCO)CCCC[C@@H]3O)ccc2O)[C@H](O)CO)ccn1
InChIInChI=1S/C36H49N3O7/c37-36-22-26(14-17-39-36)27(20-28-7-4-16-38-28)21-35(33(45)23-41)46-34-19-25(11-13-32(34)44)10-12-31(43)29-8-3-6-24(15-18-40)5-1-2-9-30(29)42/h4,7,11,13-14,16-17,19,22,24,27,29-31,33,35,38,40-45H,1-2,5,8-10,12,15,18,20-21,23H2,(H2,37,39)/t24-,27-,29-,30-,31+,33+,35-/m0/s1
InChIKeyGAZCVCSZJFUDEL-IDZNZIABSA-N
MW635.80 g/mol
LogP3.45
Rot. Bonds15

About (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol

(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol (PubChem CID 162801593) has the molecular formula C36H49N3O7 and a molecular weight of 635.80 g/mol. Its IUPAC name is (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol.

Molecular Properties

Compound Name(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
PubChem CID162801593
Molecular FormulaC36H49N3O7
Molecular Weight635.80 g/mol
Exact Mass635.36
IUPAC Name(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
SMILESNc1cc([C@@H](Cc2ccc[nH]2)C[C@H](Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@@H](CCO)CCCC[C@@H]3O)ccc2O)[C@H](O)CO)ccn1
InChIInChI=1S/C36H49N3O7/c37-36-22-26(14-17-39-36)27(20-28-7-4-16-38-28)21-35(33(45)23-41)46-34-19-25(11-13-32(34)44)10-12-31(43)29-8-3-6-24(15-18-40)5-1-2-9-30(29)42/h4,7,11,13-14,16-17,19,22,24,27,29-31,33,35,38,40-45H,1-2,5,8-10,12,15,18,20-21,23H2,(H2,37,39)/t24-,27-,29-,30-,31+,33+,35-/m0/s1
InChIKeyGAZCVCSZJFUDEL-IDZNZIABSA-N
XLogP3.45
TPSA185.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 53.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The IUPAC name of (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol (CID 162801593) is (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol.
What is the SMILES notation for (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The canonical SMILES for (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol is Nc1cc([C@@H](Cc2ccc[nH]2)C[C@H](Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@@H](CCO)CCCC[C@@H]3O)ccc2O)[C@H](O)CO)ccn1.
What is the InChIKey of (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The InChIKey is GAZCVCSZJFUDEL-IDZNZIABSA-N. The full InChI is InChI=1S/C36H49N3O7/c37-36-22-26(14-17-39-36)27(20-28-7-4-16-38-28)21-35(33(45)23-41)46-34-19-25(11-13-32(34)44)10-12-31(43)29-8-3-6-24(15-18-40)5-1-2-9-30(29)42/h4,7,11,13-14,16-17,19,22,24,27,29-31,33,35,38,40-45H,1-2,5,8-10,12,15,18,20-21,23H2,(H2,37,39)/t24-,27-,29-,30-,31+,33+,35-/m0/s1.
What are the key properties of (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol has a molecular weight of 635.80 g/mol, XLogP of 3.45, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol is sourced from PubChem (CID 162801593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).