(2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C23H30ClN5O6S2 — CID 91076422

About (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 91076422) has the molecular formula C23H30ClN5O6S2 and a molecular weight of 572.11 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 91076422
• Molecular Formula: C23H30ClN5O6S2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.13
• IUPAC Name: (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C23H30ClN5O6S2/c24-19-8-7-15(36-19)9-13-37(34,35)26-16-4-1-10-27(22(16)32)14-20(30)28-11-3-6-18(28)23(33)29-12-2-5-17(29)21(25)31/h7-9,13,16-18,26H,1-6,10-12,14H2,(H2,25,31)/t16-,17-,18-/m0/s1
• InChIKey: HIKOGXOHEKZNDN-BZSNNMDCSA-N
• XLogP: 0.75
• TPSA: 150.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 91076422) is (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O.

What is the InChIKey of (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is HIKOGXOHEKZNDN-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H30ClN5O6S2/c24-19-8-7-15(36-19)9-13-37(34,35)26-16-4-1-10-27(22(16)32)14-20(30)28-11-3-6-18(28)23(33)29-12-2-5-17(29)21(25)31/h7-9,13,16-18,26H,1-6,10-12,14H2,(H2,25,31)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 572.11 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91076422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).