(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C31H44N6O7 — CID 45485852

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H44N6O7/c1-4-7-20-44-31(42)37-17-15-36(16-18-37)30(41)24(13-14-27(38)39)33-29(40)25-22-26(43-21-19-35(5-2)6-3)34-28(32-25)23-11-9-8-10-12-23/h8-12,22,24H,4-7,13-21H2,1-3H3,(H,33,40)(H,38,39)/t24-/m0/s1
InChIKeyQTXCIJBNAVVGPX-DEOSSOPVSA-N
MW612.73 g/mol
LogP2.91
Rot. Bonds16

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45485852) has the molecular formula C31H44N6O7 and a molecular weight of 612.73 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45485852
Molecular FormulaC31H44N6O7
Molecular Weight612.73 g/mol
Exact Mass612.33
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H44N6O7/c1-4-7-20-44-31(42)37-17-15-36(16-18-37)30(41)24(13-14-27(38)39)33-29(40)25-22-26(43-21-19-35(5-2)6-3)34-28(32-25)23-11-9-8-10-12-23/h8-12,22,24H,4-7,13-21H2,1-3H3,(H,33,40)(H,38,39)/t24-/m0/s1
InChIKeyQTXCIJBNAVVGPX-DEOSSOPVSA-N
XLogP2.91
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 52.91
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)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 45485852) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is QTXCIJBNAVVGPX-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H44N6O7/c1-4-7-20-44-31(42)37-17-15-36(16-18-37)30(41)24(13-14-27(38)39)33-29(40)25-22-26(43-21-19-35(5-2)6-3)34-28(32-25)23-11-9-8-10-12-23/h8-12,22,24H,4-7,13-21H2,1-3H3,(H,33,40)(H,38,39)/t24-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 612.73 g/mol, XLogP of 2.91, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[2-(diethylamino)ethoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45485852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).