2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid

C28H35ClN4O6S — CID 22017031

About 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid

2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 22017031) has the molecular formula C28H35ClN4O6S and a molecular weight of 591.13 g/mol. Its IUPAC name is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid
• PubChem CID: 22017031
• Molecular Formula: C28H35ClN4O6S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid
• SMILES: CC(C(=O)N1CCCC1CN1CCCC1)N1CCC(N(CC(=O)O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
• InChI: InChI=1S/C28H35ClN4O6S/c1-19(27(36)32-13-4-5-23(32)17-30-11-2-3-12-30)31-14-10-25(28(31)37)33(18-26(34)35)40(38,39)24-9-7-20-15-22(29)8-6-21(20)16-24/h6-9,15-16,19,23,25H,2-5,10-14,17-18H2,1H3,(H,34,35)
• InChIKey: YZGQXZLFGPSBJS-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

The IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid (CID 22017031) is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid.

What is the SMILES notation for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

The canonical SMILES for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid is CC(C(=O)N1CCCC1CN1CCCC1)N1CCC(N(CC(=O)O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.

What is the InChIKey of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

The InChIKey is YZGQXZLFGPSBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O6S/c1-19(27(36)32-13-4-5-23(32)17-30-11-2-3-12-30)31-14-10-25(28(31)37)33(18-26(34)35)40(38,39)24-9-7-20-15-22(29)8-6-21(20)16-24/h6-9,15-16,19,23,25H,2-5,10-14,17-18H2,1H3,(H,34,35).

What are the key properties of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid?

2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 591.13 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[1-oxo-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 22017031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).