(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol

C37H52N4O5 — CID 162932236

IUPAC(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol
SMILESCC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)c2)[C@@H](O)CC[C@H](NC[C@H](C)O)C1
InChIInChI=1S/C37H52N4O5/c1-3-26-6-4-8-32(34(44)14-11-31(20-26)41-24-25(2)42)33(43)12-9-27-10-13-35(45)36(21-27)46-19-16-29(22-30-7-5-17-39-30)28-15-18-40-37(38)23-28/h5,7,10,13,15,17-18,21,23,25-26,29,31-34,39,41-45H,3,8-9,11-12,14,16,19-20,22,24H2,1-2H3,(H2,38,40)/t25-,26-,29+,31-,32+,33+,34-/m0/s1
InChIKeyLAHNBPBRECWWRR-KSTGPAEMSA-N
MW632.85 g/mol
LogP4.71
Rot. Bonds15

About (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol

(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol (PubChem CID 162932236) has the molecular formula C37H52N4O5 and a molecular weight of 632.85 g/mol. Its IUPAC name is (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol.

Molecular Properties

Compound Name(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol
PubChem CID162932236
Molecular FormulaC37H52N4O5
Molecular Weight632.85 g/mol
Exact Mass632.39
IUPAC Name(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol
SMILESCC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)c2)[C@@H](O)CC[C@H](NC[C@H](C)O)C1
InChIInChI=1S/C37H52N4O5/c1-3-26-6-4-8-32(34(44)14-11-31(20-26)41-24-25(2)42)33(43)12-9-27-10-13-35(45)36(21-27)46-19-16-29(22-30-7-5-17-39-30)28-15-18-40-37(38)23-28/h5,7,10,13,15,17-18,21,23,25-26,29,31-34,39,41-45H,3,8-9,11-12,14,16,19-20,22,24H2,1-2H3,(H2,38,40)/t25-,26-,29+,31-,32+,33+,34-/m0/s1
InChIKeyLAHNBPBRECWWRR-KSTGPAEMSA-N
XLogP4.71
TPSA156.88 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 54.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol?
The IUPAC name of (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol (CID 162932236) is (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol.
What is the SMILES notation for (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol?
The canonical SMILES for (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol is CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCC[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)c2)[C@@H](O)CC[C@H](NC[C@H](C)O)C1.
What is the InChIKey of (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol?
The InChIKey is LAHNBPBRECWWRR-KSTGPAEMSA-N. The full InChI is InChI=1S/C37H52N4O5/c1-3-26-6-4-8-32(34(44)14-11-31(20-26)41-24-25(2)42)33(43)12-9-27-10-13-35(45)36(21-27)46-19-16-29(22-30-7-5-17-39-30)28-15-18-40-37(38)23-28/h5,7,10,13,15,17-18,21,23,25-26,29,31-34,39,41-45H,3,8-9,11-12,14,16,19-20,22,24H2,1-2H3,(H2,38,40)/t25-,26-,29+,31-,32+,33+,34-/m0/s1.
What are the key properties of (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol?
(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol has a molecular weight of 632.85 g/mol, XLogP of 4.71, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol is sourced from PubChem (CID 162932236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).