N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide

C26H34ClN5O5S3 — CID 59056331

About N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide

N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 59056331) has the molecular formula C26H34ClN5O5S3 and a molecular weight of 628.24 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 59056331
• Molecular Formula: C26H34ClN5O5S3
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.14
• IUPAC Name: N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)NC1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)C1
• InChI: InChI=1S/C26H34ClN5O5S3/c1-17(33)28-18-10-13-30(14-18)15-19-4-2-12-32(19)24(34)16-31-11-3-5-20(26(31)35)29-40(36,37)25-9-7-22(39-25)21-6-8-23(27)38-21/h6-9,18-20,29H,2-5,10-16H2,1H3,(H,28,33)/t18?,19-,20-/m0/s1
• InChIKey: IVIUWHBWWQJBDT-YPJRHXLCSA-N
• XLogP: 2.60
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide (CID 59056331) is N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)C1.

What is the InChIKey of N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide?

The InChIKey is IVIUWHBWWQJBDT-YPJRHXLCSA-N. The full InChI is InChI=1S/C26H34ClN5O5S3/c1-17(33)28-18-10-13-30(14-18)15-19-4-2-12-32(19)24(34)16-31-11-3-5-20(26(31)35)29-40(36,37)25-9-7-22(39-25)21-6-8-23(27)38-21/h6-9,18-20,29H,2-5,10-16H2,1H3,(H,28,33)/t18?,19-,20-/m0/s1.

What are the key properties of N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide?

N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 628.24 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 59056331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).