(2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide

C28H47N5O5S2 — CID 57108231

About (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide

(2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide (PubChem CID 57108231) has the molecular formula C28H47N5O5S2 and a molecular weight of 597.85 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
• PubChem CID: 57108231
• Molecular Formula: C28H47N5O5S2
• Molecular Weight: 597.85 g/mol
• Exact Mass: 597.30
• IUPAC Name: (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
• SMILES: Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)[C@H](CCS(C)(=O)=O)NCCN)C3(C)C)CC1
• InChI: InChI=1S/C28H47N5O5S2/c1-21-7-5-6-8-24(21)32-14-16-33(17-15-32)40(37,38)20-28-11-9-22(27(28,2)3)19-25(28)31-26(34)23(30-13-12-29)10-18-39(4,35)36/h5-8,22-23,25,30H,9-20,29H2,1-4H3,(H,31,34)/t22?,23-,25?,28?/m0/s1
• InChIKey: LKPZQHNIJLOYLB-OGDXNWHZSA-N
• XLogP: 1.11
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.85
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?

The IUPAC name of (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide (CID 57108231) is (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide.

What is the SMILES notation for (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?

The canonical SMILES for (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide is Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)[C@H](CCS(C)(=O)=O)NCCN)C3(C)C)CC1.

What is the InChIKey of (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?

The InChIKey is LKPZQHNIJLOYLB-OGDXNWHZSA-N. The full InChI is InChI=1S/C28H47N5O5S2/c1-21-7-5-6-8-24(21)32-14-16-33(17-15-32)40(37,38)20-28-11-9-22(27(28,2)3)19-25(28)31-26(34)23(30-13-12-29)10-18-39(4,35)36/h5-8,22-23,25,30H,9-20,29H2,1-4H3,(H,31,34)/t22?,23-,25?,28?/m0/s1.

What are the key properties of (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?

(2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide has a molecular weight of 597.85 g/mol, XLogP of 1.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 57108231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).