2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid

C25H30ClN5O7S2 — CID 70662301

About 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid

2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid (PubChem CID 70662301) has the molecular formula C25H30ClN5O7S2 and a molecular weight of 612.13 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
• PubChem CID: 70662301
• Molecular Formula: C25H30ClN5O7S2
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.13
• IUPAC Name: 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
• SMILES: Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(CC(=O)O)CC1
• InChI: InChI=1S/C25H30ClN5O7S2/c1-16-18(31-9-3-6-22(31)32)4-2-5-20(16)40(37,38)28-17(14-27-24(35)19-7-8-21(26)39-19)25(36)30-12-10-29(11-13-30)15-23(33)34/h2,4-5,7-8,17,28H,3,6,9-15H2,1H3,(H,27,35)(H,33,34)/t17-/m0/s1
• InChIKey: MOVYNLNTOHQOGT-KRWDZBQOSA-N
• XLogP: 1.14
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid (CID 70662301) is 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid is Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

The InChIKey is MOVYNLNTOHQOGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30ClN5O7S2/c1-16-18(31-9-3-6-22(31)32)4-2-5-20(16)40(37,38)28-17(14-27-24(35)19-7-8-21(26)39-19)25(36)30-12-10-29(11-13-30)15-23(33)34/h2,4-5,7-8,17,28H,3,6,9-15H2,1H3,(H,27,35)(H,33,34)/t17-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 612.13 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70662301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).