(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol

C35H46N3O6- — CID 163054388

IUPAC(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
SMILESNc1cc([C@@H](Cc2ccc[n-]2)C[C@H](CO)Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)ccn1
InChIInChI=1S/C35H46N3O6/c36-35-22-26(14-17-38-35)27(20-28-7-4-16-37-28)21-29(23-40)44-34-19-25(11-13-33(34)43)10-12-32(42)30-8-3-6-24(15-18-39)5-1-2-9-31(30)41/h4,7,11,13-14,16-17,19,22,24,27,29-32,39-43H,1-2,5,8-10,12,15,18,20-21,23H2,(H2,36,38)/q-1/t24-,27+,29-,30+,31+,32-/m1/s1
InChIKeyPOEJXRTYEXCNSO-KDCMAECESA-N
MW604.77 g/mol
LogP3.72
Rot. Bonds14

About (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol

(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol (PubChem CID 163054388) has the molecular formula C35H46N3O6- and a molecular weight of 604.77 g/mol. Its IUPAC name is (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol.

Molecular Properties

Compound Name(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
PubChem CID163054388
Molecular FormulaC35H46N3O6-
Molecular Weight604.77 g/mol
Exact Mass604.34
IUPAC Name(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
SMILESNc1cc([C@@H](Cc2ccc[n-]2)C[C@H](CO)Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)ccn1
InChIInChI=1S/C35H46N3O6/c36-35-22-26(14-17-38-35)27(20-28-7-4-16-37-28)21-29(23-40)44-34-19-25(11-13-33(34)43)10-12-32(42)30-8-3-6-24(15-18-39)5-1-2-9-31(30)41/h4,7,11,13-14,16-17,19,22,24,27,29-32,39-43H,1-2,5,8-10,12,15,18,20-21,23H2,(H2,36,38)/q-1/t24-,27+,29-,30+,31+,32-/m1/s1
InChIKeyPOEJXRTYEXCNSO-KDCMAECESA-N
XLogP3.72
TPSA163.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
The IUPAC name of (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol (CID 163054388) is (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol.
What is the SMILES notation for (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
The canonical SMILES for (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol is Nc1cc([C@@H](Cc2ccc[n-]2)C[C@H](CO)Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)ccn1.
What is the InChIKey of (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
The InChIKey is POEJXRTYEXCNSO-KDCMAECESA-N. The full InChI is InChI=1S/C35H46N3O6/c36-35-22-26(14-17-38-35)27(20-28-7-4-16-37-28)21-29(23-40)44-34-19-25(11-13-33(34)43)10-12-32(42)30-8-3-6-24(15-18-39)5-1-2-9-31(30)41/h4,7,11,13-14,16-17,19,22,24,27,29-32,39-43H,1-2,5,8-10,12,15,18,20-21,23H2,(H2,36,38)/q-1/t24-,27+,29-,30+,31+,32-/m1/s1.
What are the key properties of (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol has a molecular weight of 604.77 g/mol, XLogP of 3.72, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol is sourced from PubChem (CID 163054388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).