5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C29H37N5O7 — CID 66651962

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H37N5O7/c1-3-41-29(39)33-15-13-32(14-16-33)28(38)23(9-10-26(35)36)31-27(37)25-18-21(34-12-11-22(19-34)40-2)17-24(30-25)20-7-5-4-6-8-20/h4-8,17-18,22-23H,3,9-16,19H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyHMAXEALCKDDPBD-UHFFFAOYSA-N
MW567.64 g/mol
LogP2.24
Rot. Bonds10

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 66651962) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID66651962
Molecular FormulaC29H37N5O7
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H37N5O7/c1-3-41-29(39)33-15-13-32(14-16-33)28(38)23(9-10-26(35)36)31-27(37)25-18-21(34-12-11-22(19-34)40-2)17-24(30-25)20-7-5-4-6-8-20/h4-8,17-18,22-23H,3,9-16,19H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyHMAXEALCKDDPBD-UHFFFAOYSA-N
XLogP2.24
TPSA141.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[(2S)-3-diethoxyphosphoryl-2-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87200329
ethyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211776
butyl 4-[3-hydroxy-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66651617
butyl 4-[3-diethoxyphosphoryl-2-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 87211926
(4S)-4-[[4-(4-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45141770
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651786
ethyl 4-[2-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651679
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid
CID 67462975
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45141131
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
(4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45140366
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid
CID 45273789

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 66651962) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(OC)C3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is HMAXEALCKDDPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-3-41-29(39)33-15-13-32(14-16-33)28(38)23(9-10-26(35)36)31-27(37)25-18-21(34-12-11-22(19-34)40-2)17-24(30-25)20-7-5-4-6-8-20/h4-8,17-18,22-23H,3,9-16,19H2,1-2H3,(H,31,37)(H,35,36).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 567.64 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66651962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).