2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide

C25H33N5O3 — CID 42707531

IUPAC2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccccc2)CC1C
InChIInChI=1S/C25H33N5O3/c1-18(2)26-25(33)30-15-14-29(17-19(30)3)23(31)22(16-20-10-6-4-7-11-20)28-24(32)27-21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3,(H,26,33)(H2,27,28,32)
InChIKeyKUGUFLOKKDZEHN-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide

2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42707531) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42707531
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccccc2)CC1C
InChIInChI=1S/C25H33N5O3/c1-18(2)26-25(33)30-15-14-29(17-19(30)3)23(31)22(16-20-10-6-4-7-11-20)28-24(32)27-21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3,(H,26,33)(H2,27,28,32)
InChIKeyKUGUFLOKKDZEHN-UHFFFAOYSA-N
XLogP3.07
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707537
1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 42707478
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
4-[2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707544
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42707504
(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
CID 98399877
4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 46115899
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42707531) is 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccccc2)CC1C.
What is the InChIKey of 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is KUGUFLOKKDZEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18(2)26-25(33)30-15-14-29(17-19(30)3)23(31)22(16-20-10-6-4-7-11-20)28-24(32)27-21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3,(H,26,33)(H2,27,28,32).
What are the key properties of 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide?
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42707531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).