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

C33H46N6O8 — CID 45485864

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(CC)C(=O)N(CC)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C33H46N6O8/c1-5-9-21-46-33(45)39-19-17-38(18-20-39)31(43)24(15-16-28(40)41)35-30(42)25-22-27(36-29(34-25)23-13-11-10-12-14-23)47-26(6-2)32(44)37(7-3)8-4/h10-14,22,24,26H,5-9,15-21H2,1-4H3,(H,35,42)(H,40,41)/t24-,26?/m0/s1
InChIKeyZMRUIPHMUHVQSL-QSAPEBAKSA-N
MW654.77 g/mol
LogP3.21
Rot. Bonds16

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45485864) has the molecular formula C33H46N6O8 and a molecular weight of 654.77 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45485864
Molecular FormulaC33H46N6O8
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(CC)C(=O)N(CC)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C33H46N6O8/c1-5-9-21-46-33(45)39-19-17-38(18-20-39)31(43)24(15-16-28(40)41)35-30(42)25-22-27(36-29(34-25)23-13-11-10-12-14-23)47-26(6-2)32(44)37(7-3)8-4/h10-14,22,24,26H,5-9,15-21H2,1-4H3,(H,35,42)(H,40,41)/t24-,26?/m0/s1
InChIKeyZMRUIPHMUHVQSL-QSAPEBAKSA-N
XLogP3.21
TPSA171.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.77
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-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-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 45485864) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(CC)C(=O)N(CC)CC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is ZMRUIPHMUHVQSL-QSAPEBAKSA-N. The full InChI is InChI=1S/C33H46N6O8/c1-5-9-21-46-33(45)39-19-17-38(18-20-39)31(43)24(15-16-28(40)41)35-30(42)25-22-27(36-29(34-25)23-13-11-10-12-14-23)47-26(6-2)32(44)37(7-3)8-4/h10-14,22,24,26H,5-9,15-21H2,1-4H3,(H,35,42)(H,40,41)/t24-,26?/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 654.77 g/mol, XLogP of 3.21, 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-[1-(diethylamino)-1-oxobutan-2-yl]oxy-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45485864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).