2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C39H58N12O4 — CID 123271322

IUPAC2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(NC2CC(OC(=O)C(CCC)C(Cc3ccc(NC(C)CN)cc3)c3nn[nH]n3)CN(CCC)C2)cc1)c1nn[nH]n1
InChIInChI=1S/C39H58N12O4/c1-5-8-32(38(52)53)34(36-43-47-48-44-36)19-26-12-16-29(17-13-26)42-30-21-31(24-51(23-30)18-7-3)55-39(54)33(9-6-2)35(37-45-49-50-46-37)20-27-10-14-28(15-11-27)41-25(4)22-40/h10-17,25,30-35,41-42H,5-9,18-24,40H2,1-4H3,(H,52,53)(H,43,44,47,48)(H,45,46,49,50)
InChIKeyHQLUVGBGEWWJLJ-UHFFFAOYSA-N
MW758.97 g/mol
LogP4.55
Rot. Bonds22

About 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 123271322) has the molecular formula C39H58N12O4 and a molecular weight of 758.97 g/mol. Its IUPAC name is 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID123271322
Molecular FormulaC39H58N12O4
Molecular Weight758.97 g/mol
Exact Mass758.47
IUPAC Name2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1ccc(NC2CC(OC(=O)C(CCC)C(Cc3ccc(NC(C)CN)cc3)c3nn[nH]n3)CN(CCC)C2)cc1)c1nn[nH]n1
InChIInChI=1S/C39H58N12O4/c1-5-8-32(38(52)53)34(36-43-47-48-44-36)19-26-12-16-29(17-13-26)42-30-21-31(24-51(23-30)18-7-3)55-39(54)33(9-6-2)35(37-45-49-50-46-37)20-27-10-14-28(15-11-27)41-25(4)22-40/h10-17,25,30-35,41-42H,5-9,18-24,40H2,1-4H3,(H,52,53)(H,43,44,47,48)(H,45,46,49,50)
InChIKeyHQLUVGBGEWWJLJ-UHFFFAOYSA-N
XLogP4.55
TPSA225.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 123271322) is 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)C(Cc1ccc(NC2CC(OC(=O)C(CCC)C(Cc3ccc(NC(C)CN)cc3)c3nn[nH]n3)CN(CCC)C2)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is HQLUVGBGEWWJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N12O4/c1-5-8-32(38(52)53)34(36-43-47-48-44-36)19-26-12-16-29(17-13-26)42-30-21-31(24-51(23-30)18-7-3)55-39(54)33(9-6-2)35(37-45-49-50-46-37)20-27-10-14-28(15-11-27)41-25(4)22-40/h10-17,25,30-35,41-42H,5-9,18-24,40H2,1-4H3,(H,52,53)(H,43,44,47,48)(H,45,46,49,50).
What are the key properties of 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 758.97 g/mol, XLogP of 4.55, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 123271322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).