(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

C22H25N5O5S2 — CID 7165021

About (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (PubChem CID 7165021) has the molecular formula C22H25N5O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
• PubChem CID: 7165021
• Molecular Formula: C22H25N5O5S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.13
• IUPAC Name: (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
• SMILES: CS(=O)(=O)N1CCN(C(=O)c2cccs2)[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C1
• InChI: InChI=1S/C22H25N5O5S2/c1-34(31,32)26-8-9-27(22(30)19-7-4-10-33-19)18(13-26)21(29)25-17(20(23)28)11-14-12-24-16-6-3-2-5-15(14)16/h2-7,10,12,17-18,24H,8-9,11,13H2,1H3,(H2,23,28)(H,25,29)/t17-,18-/m1/s1
• InChIKey: SSKLOEBRSRKPRX-QZTJIDSGSA-N
• XLogP: 0.53
• TPSA: 145.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

The IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (CID 7165021) is (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is CS(=O)(=O)N1CCN(C(=O)c2cccs2)[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C1.

What is the InChIKey of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

The InChIKey is SSKLOEBRSRKPRX-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H25N5O5S2/c1-34(31,32)26-8-9-27(22(30)19-7-4-10-33-19)18(13-26)21(29)25-17(20(23)28)11-14-12-24-16-6-3-2-5-15(14)16/h2-7,10,12,17-18,24H,8-9,11,13H2,1H3,(H2,23,28)(H,25,29)/t17-,18-/m1/s1.

What are the key properties of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonyl-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 7165021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).