(2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid

C25H30Cl2N4O4 — CID 11800139

IUPAC(2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)C[C@H](N)C(=O)O)c1
InChIInChI=1S/C25H30Cl2N4O4/c1-30(24(33)12-16-7-8-19(26)20(27)11-16)22(15-31-9-2-3-10-31)17-5-4-6-18(13-17)29-23(32)14-21(28)25(34)35/h4-8,11,13,21-22H,2-3,9-10,12,14-15,28H2,1H3,(H,29,32)(H,34,35)/t21-,22+/m0/s1
InChIKeySGIWBFOWQPASOE-FCHUYYIVSA-N
MW521.45 g/mol
LogP3.57
Rot. Bonds10

About (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid

(2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid (PubChem CID 11800139) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid
PubChem CID11800139
Molecular FormulaC25H30Cl2N4O4
Molecular Weight521.45 g/mol
Exact Mass520.16
IUPAC Name(2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)C[C@H](N)C(=O)O)c1
InChIInChI=1S/C25H30Cl2N4O4/c1-30(24(33)12-16-7-8-19(26)20(27)11-16)22(15-31-9-2-3-10-31)17-5-4-6-18(13-17)29-23(32)14-21(28)25(34)35/h4-8,11,13,21-22H,2-3,9-10,12,14-15,28H2,1H3,(H,29,32)(H,34,35)/t21-,22+/m0/s1
InChIKeySGIWBFOWQPASOE-FCHUYYIVSA-N
XLogP3.57
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid (CID 11800139) is (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid?
The InChIKey is SGIWBFOWQPASOE-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4/c1-30(24(33)12-16-7-8-19(26)20(27)11-16)22(15-31-9-2-3-10-31)17-5-4-6-18(13-17)29-23(32)14-21(28)25(34)35/h4-8,11,13,21-22H,2-3,9-10,12,14-15,28H2,1H3,(H,29,32)(H,34,35)/t21-,22+/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid?
(2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid has a molecular weight of 521.45 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 11800139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).