(2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid

C27H31N5O3 — CID 141182350

IUPAC(2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid
SMILESNC(=O)C[C@@H](C(=O)O)N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21
InChIInChI=1S/C27H31N5O3/c28-25(33)15-24(27(34)35)32(23-8-3-5-21-6-4-14-31-26(21)23)18-20-11-9-19(10-12-20)16-29-17-22-7-1-2-13-30-22/h1-2,4,6-7,9-14,23-24,29H,3,5,8,15-18H2,(H2,28,33)(H,34,35)/t23?,24-/m0/s1
InChIKeyHPEQHTWAGSBBIK-CGAIIQECSA-N
MW473.58 g/mol
LogP2.97
Rot. Bonds11

About (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid

(2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid (PubChem CID 141182350) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid
PubChem CID141182350
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid
SMILESNC(=O)C[C@@H](C(=O)O)N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21
InChIInChI=1S/C27H31N5O3/c28-25(33)15-24(27(34)35)32(23-8-3-5-21-6-4-14-31-26(21)23)18-20-11-9-19(10-12-20)16-29-17-22-7-1-2-13-30-22/h1-2,4,6-7,9-14,23-24,29H,3,5,8,15-18H2,(H2,28,33)(H,34,35)/t23?,24-/m0/s1
InChIKeyHPEQHTWAGSBBIK-CGAIIQECSA-N
XLogP2.97
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid (CID 141182350) is (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid is NC(=O)C[C@@H](C(=O)O)N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid?
The InChIKey is HPEQHTWAGSBBIK-CGAIIQECSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-25(33)15-24(27(34)35)32(23-8-3-5-21-6-4-14-31-26(21)23)18-20-11-9-19(10-12-20)16-29-17-22-7-1-2-13-30-22/h1-2,4,6-7,9-14,23-24,29H,3,5,8,15-18H2,(H2,28,33)(H,34,35)/t23?,24-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid has a molecular weight of 473.58 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanoic acid is sourced from PubChem (CID 141182350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).