(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol

C34H44N3O5- — CID 162792361

IUPAC(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
SMILESNc1cc([C@H](CCOc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)Cc2ccc[n-]2)ccn1
InChIInChI=1S/C34H44N3O5/c35-34-23-26(14-18-37-34)27(22-28-7-4-17-36-28)16-20-42-33-21-25(11-13-32(33)41)10-12-31(40)29-8-3-6-24(15-19-38)5-1-2-9-30(29)39/h4,7,11,13-14,17-18,21,23-24,27,29-31,38-41H,1-2,5,8-10,12,15-16,19-20,22H2,(H2,35,37)/q-1/t24-,27-,29+,30+,31-/m1/s1
InChIKeyWDXJWBPUWZUHGI-RICZFJBFSA-N
MW574.74 g/mol
LogP4.36
Rot. Bonds13

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

(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol (PubChem CID 162792361) has the molecular formula C34H44N3O5- and a molecular weight of 574.74 g/mol. Its IUPAC name is (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol.

Molecular Properties

Compound Name(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
PubChem CID162792361
Molecular FormulaC34H44N3O5-
Molecular Weight574.74 g/mol
Exact Mass574.33
IUPAC Name(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
SMILESNc1cc([C@H](CCOc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)Cc2ccc[n-]2)ccn1
InChIInChI=1S/C34H44N3O5/c35-34-23-26(14-18-37-34)27(22-28-7-4-17-36-28)16-20-42-33-21-25(11-13-32(33)41)10-12-31(40)29-8-3-6-24(15-19-38)5-1-2-9-30(29)39/h4,7,11,13-14,17-18,21,23-24,27,29-31,38-41H,1-2,5,8-10,12,15-16,19-20,22H2,(H2,35,37)/q-1/t24-,27-,29+,30+,31-/m1/s1
InChIKeyWDXJWBPUWZUHGI-RICZFJBFSA-N
XLogP4.36
TPSA143.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-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-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
The IUPAC name of (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol (CID 162792361) is (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-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-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
The canonical SMILES for (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol is Nc1cc([C@H](CCOc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)Cc2ccc[n-]2)ccn1.
What is the InChIKey of (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
The InChIKey is WDXJWBPUWZUHGI-RICZFJBFSA-N. The full InChI is InChI=1S/C34H44N3O5/c35-34-23-26(14-18-37-34)27(22-28-7-4-17-36-28)16-20-42-33-21-25(11-13-32(33)41)10-12-31(40)29-8-3-6-24(15-19-38)5-1-2-9-30(29)39/h4,7,11,13-14,17-18,21,23-24,27,29-31,38-41H,1-2,5,8-10,12,15-16,19-20,22H2,(H2,35,37)/q-1/t24-,27-,29+,30+,31-/m1/s1.
What are the key properties of (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol?
(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol has a molecular weight of 574.74 g/mol, XLogP of 4.36, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol is sourced from PubChem (CID 162792361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).