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

C36H49N5O9 — CID 45139407

IUPAC(4S)-4-[[4-[[1-(2-methoxyacetyl)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(C(=O)COC)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H49N5O9/c1-3-4-8-21-49-36(47)41-19-17-40(18-20-41)35(46)29(11-12-33(43)44)38-34(45)31-23-28(22-30(37-31)27-9-6-5-7-10-27)50-24-26-13-15-39(16-14-26)32(42)25-48-2/h5-7,9-10,22-23,26,29H,3-4,8,11-21,24-25H2,1-2H3,(H,38,45)(H,43,44)/t29-/m0/s1
InChIKeyCRYPHWULNSTENV-LJAQVGFWSA-N
MW695.81 g/mol
LogP3.45
Rot. Bonds16

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

(4S)-4-[[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45139407) has the molecular formula C36H49N5O9 and a molecular weight of 695.81 g/mol. Its IUPAC name is (4S)-4-[[4-[[1-(2-methoxyacetyl)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-methoxyacetyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45139407
Molecular FormulaC36H49N5O9
Molecular Weight695.81 g/mol
Exact Mass695.35
IUPAC Name(4S)-4-[[4-[[1-(2-methoxyacetyl)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(C(=O)COC)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H49N5O9/c1-3-4-8-21-49-36(47)41-19-17-40(18-20-41)35(46)29(11-12-33(43)44)38-34(45)31-23-28(22-30(37-31)27-9-6-5-7-10-27)50-24-26-13-15-39(16-14-26)32(42)25-48-2/h5-7,9-10,22-23,26,29H,3-4,8,11-21,24-25H2,1-2H3,(H,38,45)(H,43,44)/t29-/m0/s1
InChIKeyCRYPHWULNSTENV-LJAQVGFWSA-N
XLogP3.45
TPSA167.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.81
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[[1-(2-methoxyacetyl)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-methoxyacetyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45139407) is (4S)-4-[[4-[[1-(2-methoxyacetyl)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-methoxyacetyl)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-methoxyacetyl)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(C(=O)COC)CC3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is CRYPHWULNSTENV-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H49N5O9/c1-3-4-8-21-49-36(47)41-19-17-40(18-20-41)35(46)29(11-12-33(43)44)38-34(45)31-23-28(22-30(37-31)27-9-6-5-7-10-27)50-24-26-13-15-39(16-14-26)32(42)25-48-2/h5-7,9-10,22-23,26,29H,3-4,8,11-21,24-25H2,1-2H3,(H,38,45)(H,43,44)/t29-/m0/s1.
What are the key properties of (4S)-4-[[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 695.81 g/mol, XLogP of 3.45, 16 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-methoxyacetyl)piperidin-4-yl]methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45139407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).