2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride

C27H33Cl3N4O5 — CID 10232391

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

2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride (PubChem CID 10232391) has the molecular formula C27H33Cl3N4O5 and a molecular weight of 599.94 g/mol. Its IUPAC name is 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride
• PubChem CID: 10232391
• Molecular Formula: C27H33Cl3N4O5
• Molecular Weight: 599.94 g/mol
• Exact Mass: 598.15
• IUPAC Name: 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride
• SMILES: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CCC(=O)NCC(=O)O)c1.Cl
• InChI: InChI=1S/C27H32Cl2N4O5.ClH/c1-32(26(36)14-18-7-8-21(28)22(29)13-18)23(17-33-11-2-3-12-33)19-5-4-6-20(15-19)31-25(35)10-9-24(34)30-16-27(37)38;/h4-8,13,15,23H,2-3,9-12,14,16-17H2,1H3,(H,30,34)(H,31,35)(H,37,38);1H/t23-;/m1./s1
• InChIKey: IIWGNGLCJBABEV-GNAFDRTKSA-N
• XLogP: 4.17
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.94
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The IUPAC name of 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride (CID 10232391) is 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CCC(=O)NCC(=O)O)c1.Cl.

What is the InChIKey of 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The InChIKey is IIWGNGLCJBABEV-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H32Cl2N4O5.ClH/c1-32(26(36)14-18-7-8-21(28)22(29)13-18)23(17-33-11-2-3-12-33)19-5-4-6-20(15-19)31-25(35)10-9-24(34)30-16-27(37)38;/h4-8,13,15,23H,2-3,9-12,14,16-17H2,1H3,(H,30,34)(H,31,35)(H,37,38);1H/t23-;/m1./s1.

What are the key properties of 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride has a molecular weight of 599.94 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 10232391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).