4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C26H35N3O4 — CID 25478879

IUPAC4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2OC)N2CCCC2)C(C)C)cc1
InChIInChI=1S/C26H35N3O4/c1-18(2)24(28-25(30)19-11-13-20(32-3)14-12-19)26(31)27-17-22(29-15-7-8-16-29)21-9-5-6-10-23(21)33-4/h5-6,9-14,18,22,24H,7-8,15-17H2,1-4H3,(H,27,31)(H,28,30)/t22-,24+/m1/s1
InChIKeyNIWDCNPGURNOKU-VWNXMTODSA-N
MW453.58 g/mol
LogP3.41
Rot. Bonds10

About 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 25478879) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID25478879
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2OC)N2CCCC2)C(C)C)cc1
InChIInChI=1S/C26H35N3O4/c1-18(2)24(28-25(30)19-11-13-20(32-3)14-12-19)26(31)27-17-22(29-15-7-8-16-29)21-9-5-6-10-23(21)33-4/h5-6,9-14,18,22,24H,7-8,15-17H2,1-4H3,(H,27,31)(H,28,30)/t22-,24+/m1/s1
InChIKeyNIWDCNPGURNOKU-VWNXMTODSA-N
XLogP3.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487459
4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25496500
N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487454
4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43006594
N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 112789946
methyl 4-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]benzoate
CID 60533855
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 17011529
4-methoxy-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4799536
4-methoxy-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2713277
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55950109
2,4-dimethoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006298
N-[2-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 34937128

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 25478879) is 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2OC)N2CCCC2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is NIWDCNPGURNOKU-VWNXMTODSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-18(2)24(28-25(30)19-11-13-20(32-3)14-12-19)26(31)27-17-22(29-15-7-8-16-29)21-9-5-6-10-23(21)33-4/h5-6,9-14,18,22,24H,7-8,15-17H2,1-4H3,(H,27,31)(H,28,30)/t22-,24+/m1/s1.
What are the key properties of 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 453.58 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25478879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).