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

C27H35N3O4 — CID 93197824

IUPACN-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C27H35N3O4/c1-5-19(3)28-26(32)24(29-25(31)23-9-7-6-8-18(23)2)20-14-16-30(17-15-20)27(33)21-10-12-22(34-4)13-11-21/h6-13,19-20,24H,5,14-17H2,1-4H3,(H,28,32)(H,29,31)/t19-,24+/m1/s1
InChIKeyXVMWMSIQXCPVDB-DVECYGJZSA-N
MW465.59 g/mol
LogP3.57
Rot. Bonds8

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

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 93197824) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
PubChem CID93197824
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC NameN-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C27H35N3O4/c1-5-19(3)28-26(32)24(29-25(31)23-9-7-6-8-18(23)2)20-14-16-30(17-15-20)27(33)21-10-12-22(34-4)13-11-21/h6-13,19-20,24H,5,14-17H2,1-4H3,(H,28,32)(H,29,31)/t19-,24+/m1/s1
InChIKeyXVMWMSIQXCPVDB-DVECYGJZSA-N
XLogP3.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197863
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197865
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
N-[(1R)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196576
N-[(1R)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
CID 93198013
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 97496251
N-[2-(butan-2-ylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 46019510
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 93197533
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197313
4-methoxy-N-[(1R)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]benzamide
CID 93197682
N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46019064

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (CID 93197824) is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is XVMWMSIQXCPVDB-DVECYGJZSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-19(3)28-26(32)24(29-25(31)23-9-7-6-8-18(23)2)20-14-16-30(17-15-20)27(33)21-10-12-22(34-4)13-11-21/h6-13,19-20,24H,5,14-17H2,1-4H3,(H,28,32)(H,29,31)/t19-,24+/m1/s1.
What are the key properties of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 465.59 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93197824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).