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

C27H32ClN5O7S2 — CID 59056803

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

methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate (PubChem CID 59056803) has the molecular formula C27H32ClN5O7S2 and a molecular weight of 638.17 g/mol. Its IUPAC name is methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
• PubChem CID: 59056803
• Molecular Formula: C27H32ClN5O7S2
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.14
• IUPAC Name: methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)NC[C@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c1
• InChI: InChI=1S/C27H32ClN5O7S2/c1-40-26(36)18-5-2-6-19(15-18)30-27(37)29-16-20-7-3-13-33(20)24(34)17-32-12-4-8-22(25(32)35)31-42(38,39)14-11-21-9-10-23(28)41-21/h2,5-6,9-11,14-15,20,22,31H,3-4,7-8,12-13,16-17H2,1H3,(H2,29,30,37)/b14-11+/t20-,22+/m1/s1
• InChIKey: XMRXDJDZJTXLOB-QCIYIEAZSA-N
• XLogP: 2.88
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate (CID 59056803) is methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate.

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

The canonical SMILES for methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate is COC(=O)c1cccc(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 methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate?

The InChIKey is XMRXDJDZJTXLOB-QCIYIEAZSA-N. The full InChI is InChI=1S/C27H32ClN5O7S2/c1-40-26(36)18-5-2-6-19(15-18)30-27(37)29-16-20-7-3-13-33(20)24(34)17-32-12-4-8-22(25(32)35)31-42(38,39)14-11-21-9-10-23(28)41-21/h2,5-6,9-11,14-15,20,22,31H,3-4,7-8,12-13,16-17H2,1H3,(H2,29,30,37)/b14-11+/t20-,22+/m1/s1.

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

methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate has a molecular weight of 638.17 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 59056803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).