(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide

C31H41ClN4O3 — CID 10030530

IUPAC(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide
SMILESCCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H41ClN4O3/c1-4-36(23(3)37)22(2)28-10-5-6-11-29(28)34-16-18-35(19-17-34)31(39)25(20-24-12-14-26(32)15-13-24)21-30(38)33-27-8-7-9-27/h5-6,10-15,22,25,27H,4,7-9,16-21H2,1-3H3,(H,33,38)/t22?,25-/m0/s1
InChIKeyPIOINJDBOJEISJ-TUXUZCGSSA-N
MW553.15 g/mol
LogP4.84
Rot. Bonds10

About (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide

(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide (PubChem CID 10030530) has the molecular formula C31H41ClN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide
PubChem CID10030530
Molecular FormulaC31H41ClN4O3
Molecular Weight553.15 g/mol
Exact Mass552.29
IUPAC Name(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide
SMILESCCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H41ClN4O3/c1-4-36(23(3)37)22(2)28-10-5-6-11-29(28)34-16-18-35(19-17-34)31(39)25(20-24-12-14-26(32)15-13-24)21-30(38)33-27-8-7-9-27/h5-6,10-15,22,25,27H,4,7-9,16-21H2,1-3H3,(H,33,38)/t22?,25-/m0/s1
InChIKeyPIOINJDBOJEISJ-TUXUZCGSSA-N
XLogP4.84
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.15
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide?
The IUPAC name of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide (CID 10030530) is (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide.
What is the SMILES notation for (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide?
The canonical SMILES for (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide is CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide?
The InChIKey is PIOINJDBOJEISJ-TUXUZCGSSA-N. The full InChI is InChI=1S/C31H41ClN4O3/c1-4-36(23(3)37)22(2)28-10-5-6-11-29(28)34-16-18-35(19-17-34)31(39)25(20-24-12-14-26(32)15-13-24)21-30(38)33-27-8-7-9-27/h5-6,10-15,22,25,27H,4,7-9,16-21H2,1-3H3,(H,33,38)/t22?,25-/m0/s1.
What are the key properties of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide?
(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide has a molecular weight of 553.15 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-cyclobutyl-4-oxobutanamide is sourced from PubChem (CID 10030530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).