(2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one

C27H38N4O2 — CID 67248916

IUPAC(2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(O)[C@H](N)C(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C27H38N4O2/c1-18(32)24(28)25(33)31-15-13-30(14-16-31)23-8-6-7-22(29-23)19-9-10-20-21(17-19)27(4,5)12-11-26(20,2)3/h6-10,17-18,24,32H,11-16,28H2,1-5H3/t18?,24-/m0/s1
InChIKeyPWACQCBZPJGVHI-LUTIACGYSA-N
MW450.63 g/mol
LogP3.45
Rot. Bonds4

About (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one

(2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 67248916) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID67248916
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(O)[C@H](N)C(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C27H38N4O2/c1-18(32)24(28)25(33)31-15-13-30(14-16-31)23-8-6-7-22(29-23)19-9-10-20-21(17-19)27(4,5)12-11-26(20,2)3/h6-10,17-18,24,32H,11-16,28H2,1-5H3/t18?,24-/m0/s1
InChIKeyPWACQCBZPJGVHI-LUTIACGYSA-N
XLogP3.45
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 67248916) is (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one is CC(O)[C@H](N)C(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.
What is the InChIKey of (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is PWACQCBZPJGVHI-LUTIACGYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-18(32)24(28)25(33)31-15-13-30(14-16-31)23-8-6-7-22(29-23)19-9-10-20-21(17-19)27(4,5)12-11-26(20,2)3/h6-10,17-18,24,32H,11-16,28H2,1-5H3/t18?,24-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
(2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 450.63 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-1-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 67248916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).