N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide

C28H37ClN4O3 — CID 42725007

IUPACN-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide
SMILESCCC(C(=O)NC(C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C)C1)C(C)CC)c1ccccc1
InChIInChI=1S/C28H37ClN4O3/c1-5-19(3)25(31-26(34)24(6-2)21-10-8-7-9-11-21)27(35)32-16-17-33(20(4)18-32)28(36)30-23-14-12-22(29)13-15-23/h7-15,19-20,24-25H,5-6,16-18H2,1-4H3,(H,30,36)(H,31,34)
InChIKeyDYFRAJMQMMGFEN-UHFFFAOYSA-N
MW513.08 g/mol
LogP5.13
Rot. Bonds8

About N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide

N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide (PubChem CID 42725007) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide
PubChem CID42725007
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC NameN-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide
SMILESCCC(C(=O)NC(C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C)C1)C(C)CC)c1ccccc1
InChIInChI=1S/C28H37ClN4O3/c1-5-19(3)25(31-26(34)24(6-2)21-10-8-7-9-11-21)27(35)32-16-17-33(20(4)18-32)28(36)30-23-14-12-22(29)13-15-23/h7-15,19-20,24-25H,5-6,16-18H2,1-4H3,(H,30,36)(H,31,34)
InChIKeyDYFRAJMQMMGFEN-UHFFFAOYSA-N
XLogP5.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42725006
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 4675891
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
CID 42707714
(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
CID 98399877
N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylbutanamide
CID 42697418

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide (CID 42725007) is N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide is CCC(C(=O)NC(C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C)C1)C(C)CC)c1ccccc1.
What is the InChIKey of N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide?
The InChIKey is DYFRAJMQMMGFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O3/c1-5-19(3)25(31-26(34)24(6-2)21-10-8-7-9-11-21)27(35)32-16-17-33(20(4)18-32)28(36)30-23-14-12-22(29)13-15-23/h7-15,19-20,24-25H,5-6,16-18H2,1-4H3,(H,30,36)(H,31,34).
What are the key properties of N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide has a molecular weight of 513.08 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 42725007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).