1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea

C25H30ClN5O5S2 — CID 91170400

About 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea

1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea (PubChem CID 91170400) has the molecular formula C25H30ClN5O5S2 and a molecular weight of 580.13 g/mol. Its IUPAC name is 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea
• PubChem CID: 91170400
• Molecular Formula: C25H30ClN5O5S2
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.14
• IUPAC Name: 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea
• SMILES: O=C(NC[C@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O)Nc1ccccc1
• InChI: InChI=1S/C25H30ClN5O5S2/c26-22-11-10-20(37-22)12-15-38(35,36)29-21-9-5-13-30(24(21)33)17-23(32)31-14-4-8-19(31)16-27-25(34)28-18-6-2-1-3-7-18/h1-3,6-7,10-12,15,19,21,29H,4-5,8-9,13-14,16-17H2,(H2,27,28,34)/t19-,21+/m1/s1
• InChIKey: PFLDOQZXJUPFFT-CTNGQTDRSA-N
• XLogP: 3.10
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea?

The IUPAC name of 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea (CID 91170400) is 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea.

What is the SMILES notation for 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea?

The canonical SMILES for 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea is O=C(NC[C@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O)Nc1ccccc1.

What is the InChIKey of 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea?

The InChIKey is PFLDOQZXJUPFFT-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H30ClN5O5S2/c26-22-11-10-20(37-22)12-15-38(35,36)29-21-9-5-13-30(24(21)33)17-23(32)31-14-4-8-19(31)16-27-25(34)28-18-6-2-1-3-7-18/h1-3,6-7,10-12,15,19,21,29H,4-5,8-9,13-14,16-17H2,(H2,27,28,34)/t19-,21+/m1/s1.

What are the key properties of 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea?

1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea has a molecular weight of 580.13 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 91170400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).