5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol

C34H48N3O5- — CID 162791704

IUPAC5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol
SMILESCCC1CCCC(C(O)CC(O)CCc2ccc(O)c(OC(CO)CC(Cc3ccc[n-]3)c3ccnc(N)c3)c2)CC1
InChIInChI=1S/C34H48N3O5/c1-2-23-5-3-6-25(11-8-23)32(41)21-29(39)12-9-24-10-13-31(40)33(17-24)42-30(22-38)19-27(18-28-7-4-15-36-28)26-14-16-37-34(35)20-26/h4,7,10,13-17,20,23,25,27,29-30,32,38-41H,2-3,5-6,8-9,11-12,18-19,21-22H2,1H3,(H2,35,37)/q-1
InChIKeyCMDJBVMBWNJWON-UHFFFAOYSA-N
MW578.77 g/mol
LogP5.13
Rot. Bonds15

About 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol

5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol (PubChem CID 162791704) has the molecular formula C34H48N3O5- and a molecular weight of 578.77 g/mol. Its IUPAC name is 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol.

Molecular Properties

Compound Name5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol
PubChem CID162791704
Molecular FormulaC34H48N3O5-
Molecular Weight578.77 g/mol
Exact Mass578.36
IUPAC Name5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol
SMILESCCC1CCCC(C(O)CC(O)CCc2ccc(O)c(OC(CO)CC(Cc3ccc[n-]3)c3ccnc(N)c3)c2)CC1
InChIInChI=1S/C34H48N3O5/c1-2-23-5-3-6-25(11-8-23)32(41)21-29(39)12-9-24-10-13-31(40)33(17-24)42-30(22-38)19-27(18-28-7-4-15-36-28)26-14-16-37-34(35)20-26/h4,7,10,13-17,20,23,25,27,29-30,32,38-41H,2-3,5-6,8-9,11-12,18-19,21-22H2,1H3,(H2,35,37)/q-1
InChIKeyCMDJBVMBWNJWON-UHFFFAOYSA-N
XLogP5.13
TPSA143.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
The IUPAC name of 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol (CID 162791704) is 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol.
What is the SMILES notation for 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
The canonical SMILES for 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol is CCC1CCCC(C(O)CC(O)CCc2ccc(O)c(OC(CO)CC(Cc3ccc[n-]3)c3ccnc(N)c3)c2)CC1.
What is the InChIKey of 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
The InChIKey is CMDJBVMBWNJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N3O5/c1-2-23-5-3-6-25(11-8-23)32(41)21-29(39)12-9-24-10-13-31(40)33(17-24)42-30(22-38)19-27(18-28-7-4-15-36-28)26-14-16-37-34(35)20-26/h4,7,10,13-17,20,23,25,27,29-30,32,38-41H,2-3,5-6,8-9,11-12,18-19,21-22H2,1H3,(H2,35,37)/q-1.
What are the key properties of 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol has a molecular weight of 578.77 g/mol, XLogP of 5.13, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol is sourced from PubChem (CID 162791704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).