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

C34H47N7O7 — CID 45485917

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H47N7O7/c1-2-3-21-48-34(46)41-17-15-40(16-18-41)33(45)27(9-10-30(42)43)36-32(44)28-24-29(37-31(35-28)25-7-5-4-6-8-25)39-13-11-26(12-14-39)38-19-22-47-23-20-38/h4-8,24,26-27H,2-3,9-23H2,1H3,(H,36,44)(H,42,43)/t27-/m0/s1
InChIKeyPSGPLKHMMLCGSB-MHZLTWQESA-N
MW665.79 g/mol
LogP2.49
Rot. Bonds12

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45485917) has the molecular formula C34H47N7O7 and a molecular weight of 665.79 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45485917
Molecular FormulaC34H47N7O7
Molecular Weight665.79 g/mol
Exact Mass665.35
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H47N7O7/c1-2-3-21-48-34(46)41-17-15-40(16-18-41)33(45)27(9-10-30(42)43)36-32(44)28-24-29(37-31(35-28)25-7-5-4-6-8-25)39-13-11-26(12-14-39)38-19-22-47-23-20-38/h4-8,24,26-27H,2-3,9-23H2,1H3,(H,36,44)(H,42,43)/t27-/m0/s1
InChIKeyPSGPLKHMMLCGSB-MHZLTWQESA-N
XLogP2.49
TPSA157.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 45485917) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is PSGPLKHMMLCGSB-MHZLTWQESA-N. The full InChI is InChI=1S/C34H47N7O7/c1-2-3-21-48-34(46)41-17-15-40(16-18-41)33(45)27(9-10-30(42)43)36-32(44)28-24-29(37-31(35-28)25-7-5-4-6-8-25)39-13-11-26(12-14-39)38-19-22-47-23-20-38/h4-8,24,26-27H,2-3,9-23H2,1H3,(H,36,44)(H,42,43)/t27-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 665.79 g/mol, XLogP of 2.49, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45485917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).