(4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C36H51N5O8 — CID 45139589

IUPAC(4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H51N5O8/c1-3-4-8-22-48-36(46)41-19-17-40(18-20-41)35(45)30(11-12-33(42)43)38-34(44)32-25-29(24-31(37-32)28-9-6-5-7-10-28)49-26-27-13-15-39(16-14-27)21-23-47-2/h5-7,9-10,24-25,27,30H,3-4,8,11-23,26H2,1-2H3,(H,38,44)(H,42,43)/t30-/m0/s1
InChIKeyWZGXQOVONKLOJG-PMERELPUSA-N
MW681.83 g/mol
LogP3.92
Rot. Bonds17

About (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45139589) has the molecular formula C36H51N5O8 and a molecular weight of 681.83 g/mol. Its IUPAC name is (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45139589
Molecular FormulaC36H51N5O8
Molecular Weight681.83 g/mol
Exact Mass681.37
IUPAC Name(4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H51N5O8/c1-3-4-8-22-48-36(46)41-19-17-40(18-20-41)35(45)30(11-12-33(42)43)38-34(44)32-25-29(24-31(37-32)28-9-6-5-7-10-28)49-26-27-13-15-39(16-14-27)21-23-47-2/h5-7,9-10,24-25,27,30H,3-4,8,11-23,26H2,1-2H3,(H,38,44)(H,42,43)/t30-/m0/s1
InChIKeyWZGXQOVONKLOJG-PMERELPUSA-N
XLogP3.92
TPSA150.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.83
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45139589) is (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is WZGXQOVONKLOJG-PMERELPUSA-N. The full InChI is InChI=1S/C36H51N5O8/c1-3-4-8-22-48-36(46)41-19-17-40(18-20-41)35(45)30(11-12-33(42)43)38-34(44)32-25-29(24-31(37-32)28-9-6-5-7-10-28)49-26-27-13-15-39(16-14-27)21-23-47-2/h5-7,9-10,24-25,27,30H,3-4,8,11-23,26H2,1-2H3,(H,38,44)(H,42,43)/t30-/m0/s1.
What are the key properties of (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 681.83 g/mol, XLogP of 3.92, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45139589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).