methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate

C30H41ClN6O7S2 — CID 20581514

About methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate

methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate (PubChem CID 20581514) has the molecular formula C30H41ClN6O7S2 and a molecular weight of 697.28 g/mol. Its IUPAC name is methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate
• PubChem CID: 20581514
• Molecular Formula: C30H41ClN6O7S2
• Molecular Weight: 697.28 g/mol
• Exact Mass: 696.22
• IUPAC Name: methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate
• SMILES: COC(=O)C(C)NC(=O)N(C)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1
• InChI: InChI=1S/C30H41ClN6O7S2/c1-19(29(40)44-3)32-30(41)34(2)22-10-13-35(16-22)17-23-6-4-12-37(23)26(38)18-36-11-5-7-24(28(36)39)33-46(42,43)27-15-20-14-21(31)8-9-25(20)45-27/h8-9,14-15,19,22-24,33H,4-7,10-13,16-18H2,1-3H3,(H,32,41)
• InChIKey: VGERQTLGLNOUDQ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.28
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate?

The IUPAC name of methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate (CID 20581514) is methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate?

The canonical SMILES for methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate is COC(=O)C(C)NC(=O)N(C)C1CCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)C1.

What is the InChIKey of methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate?

The InChIKey is VGERQTLGLNOUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN6O7S2/c1-19(29(40)44-3)32-30(41)34(2)22-10-13-35(16-22)17-23-6-4-12-37(23)26(38)18-36-11-5-7-24(28(36)39)33-46(42,43)27-15-20-14-21(31)8-9-25(20)45-27/h8-9,14-15,19,22-24,33H,4-7,10-13,16-18H2,1-3H3,(H,32,41).

What are the key properties of methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate?

methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate has a molecular weight of 697.28 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[1-[[1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-methylcarbamoyl]amino]propanoate is sourced from PubChem (CID 20581514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).