N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide

C27H35N3O3 — CID 93199805

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H35N3O3/c1-5-20(4)28-26(32)24(29-25(31)22-10-6-18(2)7-11-22)21-14-16-30(17-15-21)27(33)23-12-8-19(3)9-13-23/h6-13,20-21,24H,5,14-17H2,1-4H3,(H,28,32)(H,29,31)/t20-,24-/m0/s1
InChIKeyWHYRXNQCGHARHT-RDPSFJRHSA-N
MW449.60 g/mol
LogP3.87
Rot. Bonds7

About N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 93199805) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID93199805
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H35N3O3/c1-5-20(4)28-26(32)24(29-25(31)22-10-6-18(2)7-11-22)21-14-16-30(17-15-21)27(33)23-12-8-19(3)9-13-23/h6-13,20-21,24H,5,14-17H2,1-4H3,(H,28,32)(H,29,31)/t20-,24-/m0/s1
InChIKeyWHYRXNQCGHARHT-RDPSFJRHSA-N
XLogP3.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197313
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[2-(butan-2-ylamino)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 46020492
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199777
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-4-methylbenzamide
CID 93199786
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199807
N-[(1R)-2-(cyclopropylamino)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199855
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-fluorobenzamide
CID 93196622
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-4-methylbenzamide
CID 42840475

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide (CID 93199805) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide is CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is WHYRXNQCGHARHT-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-5-20(4)28-26(32)24(29-25(31)22-10-6-18(2)7-11-22)21-14-16-30(17-15-21)27(33)23-12-8-19(3)9-13-23/h6-13,20-21,24H,5,14-17H2,1-4H3,(H,28,32)(H,29,31)/t20-,24-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 449.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 93199805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).