(2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide

C17H25N5O5S — CID 7682019

About (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide

(2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide (PubChem CID 7682019) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
• PubChem CID: 7682019
• Molecular Formula: C17H25N5O5S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.16
• IUPAC Name: (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
• SMILES: Cn1cccc1C(=O)N1CCN(S(C)(=O)=O)[C@H](C(=O)N[C@H]2CCCNC2=O)C1
• InChI: InChI=1S/C17H25N5O5S/c1-20-8-4-6-13(20)17(25)21-9-10-22(28(2,26)27)14(11-21)16(24)19-12-5-3-7-18-15(12)23/h4,6,8,12,14H,3,5,7,9-11H2,1-2H3,(H,18,23)(H,19,24)/t12-,14-/m0/s1
• InChIKey: IPCDNKHEPUKCNK-JSGCOSHPSA-N
• XLogP: -1.49
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

The IUPAC name of (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide (CID 7682019) is (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide is Cn1cccc1C(=O)N1CCN(S(C)(=O)=O)[C@H](C(=O)N[C@H]2CCCNC2=O)C1.

What is the InChIKey of (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

The InChIKey is IPCDNKHEPUKCNK-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-20-8-4-6-13(20)17(25)21-9-10-22(28(2,26)27)14(11-21)16(24)19-12-5-3-7-18-15(12)23/h4,6,8,12,14H,3,5,7,9-11H2,1-2H3,(H,18,23)(H,19,24)/t12-,14-/m0/s1.

What are the key properties of (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide?

(2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of -1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1-methylpyrrole-2-carbonyl)-1-methylsulfonyl-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide is sourced from PubChem (CID 7682019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).