(2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C44H54N12O6 — CID 144957506

IUPAC(2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](Cc1ccc(Oc2ccc(CN)cc2)nc1)c1nn[nH]n1.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(Oc2cccc3c2CCCN3)nc1)c1nn[nH]n1
InChIInChI=1S/C23H28N6O3.C21H26N6O3/c1-14(2)11-18(23(30)31)17(22-26-28-29-27-22)12-15-8-9-21(25-13-15)32-20-7-3-6-19-16(20)5-4-10-24-19;1-13(2)9-18(21(28)29)17(20-24-26-27-25-20)10-15-5-8-19(23-12-15)30-16-6-3-14(11-22)4-7-16/h3,6-9,13-14,17-18,24H,4-5,10-12H2,1-2H3,(H,30,31)(H,26,27,28,29);3-8,12-13,17-18H,9-11,22H2,1-2H3,(H,28,29)(H,24,25,26,27)/t17-,18-;17-,18?/m00/s1
InChIKeyYJUZGTDHXBONJK-UDAGGCAVSA-N
MW846.99 g/mol
LogP6.74
Rot. Bonds19

About (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 144957506) has the molecular formula C44H54N12O6 and a molecular weight of 846.99 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID144957506
Molecular FormulaC44H54N12O6
Molecular Weight846.99 g/mol
Exact Mass846.43
IUPAC Name(2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](Cc1ccc(Oc2ccc(CN)cc2)nc1)c1nn[nH]n1.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(Oc2cccc3c2CCCN3)nc1)c1nn[nH]n1
InChIInChI=1S/C23H28N6O3.C21H26N6O3/c1-14(2)11-18(23(30)31)17(22-26-28-29-27-22)12-15-8-9-21(25-13-15)32-20-7-3-6-19-16(20)5-4-10-24-19;1-13(2)9-18(21(28)29)17(20-24-26-27-25-20)10-15-5-8-19(23-12-15)30-16-6-3-14(11-22)4-7-16/h3,6-9,13-14,17-18,24H,4-5,10-12H2,1-2H3,(H,30,31)(H,26,27,28,29);3-8,12-13,17-18H,9-11,22H2,1-2H3,(H,28,29)(H,24,25,26,27)/t17-,18-;17-,18?/m00/s1
InChIKeyYJUZGTDHXBONJK-UDAGGCAVSA-N
XLogP6.74
TPSA265.81 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500846.99
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 144957506) is (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CC(C)CC(C(=O)O)[C@H](Cc1ccc(Oc2ccc(CN)cc2)nc1)c1nn[nH]n1.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(Oc2cccc3c2CCCN3)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is YJUZGTDHXBONJK-UDAGGCAVSA-N. The full InChI is InChI=1S/C23H28N6O3.C21H26N6O3/c1-14(2)11-18(23(30)31)17(22-26-28-29-27-22)12-15-8-9-21(25-13-15)32-20-7-3-6-19-16(20)5-4-10-24-19;1-13(2)9-18(21(28)29)17(20-24-26-27-25-20)10-15-5-8-19(23-12-15)30-16-6-3-14(11-22)4-7-16/h3,6-9,13-14,17-18,24H,4-5,10-12H2,1-2H3,(H,30,31)(H,26,27,28,29);3-8,12-13,17-18H,9-11,22H2,1-2H3,(H,28,29)(H,24,25,26,27)/t17-,18-;17-,18?/m00/s1.
What are the key properties of (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 846.99 g/mol, XLogP of 6.74, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-(1,2,3,4-tetrahydroquinolin-5-yloxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 144957506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).