1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea

C26H32ClN5O6S2 — CID 59056230

About 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea

1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 59056230) has the molecular formula C26H32ClN5O6S2 and a molecular weight of 610.16 g/mol. Its IUPAC name is 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea
• PubChem CID: 59056230
• Molecular Formula: C26H32ClN5O6S2
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.15
• IUPAC Name: 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea
• SMILES: COc1cccc(NC(=O)NC[C@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c1
• InChI: InChI=1S/C26H32ClN5O6S2/c1-38-20-7-2-5-18(15-20)29-26(35)28-16-19-6-3-13-32(19)24(33)17-31-12-4-8-22(25(31)34)30-40(36,37)14-11-21-9-10-23(27)39-21/h2,5,7,9-11,14-15,19,22,30H,3-4,6,8,12-13,16-17H2,1H3,(H2,28,29,35)/b14-11+/t19-,22+/m1/s1
• InChIKey: IRFORBFRMQXGLK-IONZZZDJSA-N
• XLogP: 3.10
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea?

The IUPAC name of 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea (CID 59056230) is 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea.

What is the SMILES notation for 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea?

The canonical SMILES for 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC[C@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c1.

What is the InChIKey of 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea?

The InChIKey is IRFORBFRMQXGLK-IONZZZDJSA-N. The full InChI is InChI=1S/C26H32ClN5O6S2/c1-38-20-7-2-5-18(15-20)29-26(35)28-16-19-6-3-13-32(19)24(33)17-31-12-4-8-22(25(31)34)30-40(36,37)14-11-21-9-10-23(27)39-21/h2,5,7,9-11,14-15,19,22,30H,3-4,6,8,12-13,16-17H2,1H3,(H2,28,29,35)/b14-11+/t19-,22+/m1/s1.

What are the key properties of 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea?

1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 610.16 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 59056230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).