2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide

C31H35Cl2N5O3 — CID 57489035

IUPAC2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide
SMILESCC(=O)Nc1ccc(-c2ccc([C@H](CN3CCCC3)N(C)C(=O)CN(CC(N)=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C31H35Cl2N5O3/c1-21(39)35-25-11-9-23(10-12-25)22-5-7-24(8-6-22)29(18-37-15-3-4-16-37)36(2)31(41)20-38(19-30(34)40)26-13-14-27(32)28(33)17-26/h5-14,17,29H,3-4,15-16,18-20H2,1-2H3,(H2,34,40)(H,35,39)/t29-/m0/s1
InChIKeyGBGGCJJAXHQZAB-LJAQVGFWSA-N
MW596.56 g/mol
LogP5.21
Rot. Bonds11

About 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide

2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide (PubChem CID 57489035) has the molecular formula C31H35Cl2N5O3 and a molecular weight of 596.56 g/mol. Its IUPAC name is 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide.

Molecular Properties

Compound Name2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide
PubChem CID57489035
Molecular FormulaC31H35Cl2N5O3
Molecular Weight596.56 g/mol
Exact Mass595.21
IUPAC Name2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide
SMILESCC(=O)Nc1ccc(-c2ccc([C@H](CN3CCCC3)N(C)C(=O)CN(CC(N)=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C31H35Cl2N5O3/c1-21(39)35-25-11-9-23(10-12-25)22-5-7-24(8-6-22)29(18-37-15-3-4-16-37)36(2)31(41)20-38(19-30(34)40)26-13-14-27(32)28(33)17-26/h5-14,17,29H,3-4,15-16,18-20H2,1-2H3,(H2,34,40)(H,35,39)/t29-/m0/s1
InChIKeyGBGGCJJAXHQZAB-LJAQVGFWSA-N
XLogP5.21
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
CID 142734300
2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 46941025
N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
CID 46940582
4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488888
2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 46940758
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 142734303
2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 59809646
2-(3,4-dichloroanilino)-N,2-dimethyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 59809575
2-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488883
2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide
CID 142734315
3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
CID 57488935
3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
CID 57488938

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide?
The IUPAC name of 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide (CID 57489035) is 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide.
What is the SMILES notation for 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide?
The canonical SMILES for 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide is CC(=O)Nc1ccc(-c2ccc([C@H](CN3CCCC3)N(C)C(=O)CN(CC(N)=O)c3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide?
The InChIKey is GBGGCJJAXHQZAB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35Cl2N5O3/c1-21(39)35-25-11-9-23(10-12-25)22-5-7-24(8-6-22)29(18-37-15-3-4-16-37)36(2)31(41)20-38(19-30(34)40)26-13-14-27(32)28(33)17-26/h5-14,17,29H,3-4,15-16,18-20H2,1-2H3,(H2,34,40)(H,35,39)/t29-/m0/s1.
What are the key properties of 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide?
2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide has a molecular weight of 596.56 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide is sourced from PubChem (CID 57489035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).