(1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol

C38H53N3O6 — CID 163147968

IUPAC(1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol
SMILESCC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)CC[C@H]3[C@H](Cc3ccc[nH]3)C3=CCNC(N)=C3)c2)[C@@H](O)CCCC1
InChIInChI=1S/C38H53N3O6/c1-2-24-7-3-4-11-31(42)29(10-5-8-24)32(43)15-12-25-13-16-33(44)35(21-25)47-38-28(14-17-34(45)37(38)46)30(23-27-9-6-19-40-27)26-18-20-41-36(39)22-26/h6,9,13,16,18-19,21-22,24,28-32,34,37-38,40-46H,2-4,7,10-12,14-15,17,20,23,39H2,1H3/t24-,28+,29+,30-,31+,32-,34+,37+,38+/m1/s1
InChIKeyMHCWCPVVWISHOT-FXZVQDAGSA-N
MW647.86 g/mol
LogP4.05
Rot. Bonds11

About (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol

(1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol (PubChem CID 163147968) has the molecular formula C38H53N3O6 and a molecular weight of 647.86 g/mol. Its IUPAC name is (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol
PubChem CID163147968
Molecular FormulaC38H53N3O6
Molecular Weight647.86 g/mol
Exact Mass647.39
IUPAC Name(1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol
SMILESCC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)CC[C@H]3[C@H](Cc3ccc[nH]3)C3=CCNC(N)=C3)c2)[C@@H](O)CCCC1
InChIInChI=1S/C38H53N3O6/c1-2-24-7-3-4-11-31(42)29(10-5-8-24)32(43)15-12-25-13-16-33(44)35(21-25)47-38-28(14-17-34(45)37(38)46)30(23-27-9-6-19-40-27)26-18-20-41-36(39)22-26/h6,9,13,16,18-19,21-22,24,28-32,34,37-38,40-46H,2-4,7,10-12,14-15,17,20,23,39H2,1H3/t24-,28+,29+,30-,31+,32-,34+,37+,38+/m1/s1
InChIKeyMHCWCPVVWISHOT-FXZVQDAGSA-N
XLogP4.05
TPSA164.22 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.86
LogP ≤ 54.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol?
The IUPAC name of (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol (CID 163147968) is (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol is CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)CC[C@H]3[C@H](Cc3ccc[nH]3)C3=CCNC(N)=C3)c2)[C@@H](O)CCCC1.
What is the InChIKey of (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol?
The InChIKey is MHCWCPVVWISHOT-FXZVQDAGSA-N. The full InChI is InChI=1S/C38H53N3O6/c1-2-24-7-3-4-11-31(42)29(10-5-8-24)32(43)15-12-25-13-16-33(44)35(21-25)47-38-28(14-17-34(45)37(38)46)30(23-27-9-6-19-40-27)26-18-20-41-36(39)22-26/h6,9,13,16,18-19,21-22,24,28-32,34,37-38,40-46H,2-4,7,10-12,14-15,17,20,23,39H2,1H3/t24-,28+,29+,30-,31+,32-,34+,37+,38+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol?
(1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol has a molecular weight of 647.86 g/mol, XLogP of 4.05, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 163147968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).