(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

About (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89001843) has the molecular formula C22H27Cl2N3O6 and a molecular weight of 500.38 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID	89001843
Molecular Formula	C22H27Cl2N3O6
Molecular Weight	500.38 g/mol
Exact Mass	499.13
IUPAC Name	(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILES	CC(C)[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O
InChI	InChI=1S/C22H27Cl2N3O6/c1-12(2)20(26-18(29)9-13-5-6-15(23)16(24)8-13)22(33)27-7-3-4-17(27)21(32)25-14(11-28)10-19(30)31/h5-6,8,11-12,14,17,20H,3-4,7,9-10H2,1-2H3,(H,25,32)(H,26,29)(H,30,31)/t14-,17?,20-/m0/s1
InChIKey	XGEFVDAELPKLPE-GCTQLOCRSA-N
XLogP	1.83
TPSA	132.88 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 89001843) is (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is XGEFVDAELPKLPE-GCTQLOCRSA-N. The full InChI is InChI=1S/C22H27Cl2N3O6/c1-12(2)20(26-18(29)9-13-5-6-15(23)16(24)8-13)22(33)27-7-3-4-17(27)21(32)25-14(11-28)10-19(30)31/h5-6,8,11-12,14,17,20H,3-4,7,9-10H2,1-2H3,(H,25,32)(H,26,29)(H,30,31)/t14-,17?,20-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 500.38 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89001843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).