2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide

C29H41N4O3+ — CID 59957776

IUPAC2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc([C@@H](C[NH+]2CCCC2)N(C)C(=O)Cc2ccccc2NC(=O)C(C)C)c1
InChIInChI=1S/C29H40N4O3/c1-20(2)28(35)30-24-13-10-12-23(17-24)26(19-33-15-8-9-16-33)32(5)27(34)18-22-11-6-7-14-25(22)31-29(36)21(3)4/h6-7,10-14,17,20-21,26H,8-9,15-16,18-19H2,1-5H3,(H,30,35)(H,31,36)/p+1/t26-/m1/s1
InChIKeyJWMADMRPPFOMLZ-AREMUKBSSA-O
MW493.67 g/mol
LogP3.30
Rot. Bonds10

About 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide

2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide (PubChem CID 59957776) has the molecular formula C29H41N4O3+ and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide
PubChem CID59957776
Molecular FormulaC29H41N4O3+
Molecular Weight493.67 g/mol
Exact Mass493.32
IUPAC Name2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc([C@@H](C[NH+]2CCCC2)N(C)C(=O)Cc2ccccc2NC(=O)C(C)C)c1
InChIInChI=1S/C29H40N4O3/c1-20(2)28(35)30-24-13-10-12-23(17-24)26(19-33-15-8-9-16-33)32(5)27(34)18-22-11-6-7-14-25(22)31-29(36)21(3)4/h6-7,10-14,17,20-21,26H,8-9,15-16,18-19H2,1-5H3,(H,30,35)(H,31,36)/p+1/t26-/m1/s1
InChIKeyJWMADMRPPFOMLZ-AREMUKBSSA-O
XLogP3.30
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide
CID 59918964
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507738
N-[3-[1-(ethylamino)ethyl]phenyl]-2-methylpropanamide
CID 43507815
2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid
CID 10229395
2-ethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 21430939
N,N-dimethyl-2-[2-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 47377414
N-methyl-2-[2-(methylsulfamoyl)phenyl]-N-[1-[3-(methylsulfamoyl)phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 10209260
N-[3-[[2-(1-aminocyclobutyl)acetyl]amino]phenyl]-2-methylpropanamide
CID 79843543
N-[3-[[2-(2-methoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54817318
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096
N-[3-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43699994
2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide (CID 59957776) is 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide is CC(C)C(=O)Nc1cccc([C@@H](C[NH+]2CCCC2)N(C)C(=O)Cc2ccccc2NC(=O)C(C)C)c1.
What is the InChIKey of 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide?
The InChIKey is JWMADMRPPFOMLZ-AREMUKBSSA-O. The full InChI is InChI=1S/C29H40N4O3/c1-20(2)28(35)30-24-13-10-12-23(17-24)26(19-33-15-8-9-16-33)32(5)27(34)18-22-11-6-7-14-25(22)31-29(36)21(3)4/h6-7,10-14,17,20-21,26H,8-9,15-16,18-19H2,1-5H3,(H,30,35)(H,31,36)/p+1/t26-/m1/s1.
What are the key properties of 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide?
2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide has a molecular weight of 493.67 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(1S)-1-[methyl-[2-[2-(2-methylpropanoylamino)phenyl]acetyl]amino]-2-pyrrolidin-1-ium-1-ylethyl]phenyl]propanamide is sourced from PubChem (CID 59957776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).