2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C39H56N8O6S — CID 67901404

About 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide

2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 67901404) has the molecular formula C39H56N8O6S and a molecular weight of 764.99 g/mol. Its IUPAC name is 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• PubChem CID: 67901404
• Molecular Formula: C39H56N8O6S
• Molecular Weight: 764.99 g/mol
• Exact Mass: 764.40
• IUPAC Name: 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide
• SMILES: CN1CCNCC1S(=O)(=O)N1CCN(C(Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)C(=O)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C39H56N8O6S/c1-45-19-18-40-26-36(45)54(52,53)47-21-20-46(39(51)34(47)23-29-12-6-3-7-13-29)33(24-31-25-41-27-43-31)38(50)44-32(22-28-10-4-2-5-11-28)37(49)35(48)16-15-30-14-8-9-17-42-30/h3,6-9,12-14,17,25,27-28,32-37,40,48-49H,2,4-5,10-11,15-16,18-24,26H2,1H3,(H,41,43)(H,44,50)/t32-,33?,34+,35-,36?,37+/m0/s1
• InChIKey: RXQJPEZKFIHRLZ-XIYLRPNZSA-N
• XLogP: 1.47
• TPSA: 184.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.99
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The IUPAC name of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 67901404) is 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

What is the SMILES notation for 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The canonical SMILES for 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CN1CCNCC1S(=O)(=O)N1CCN(C(Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)C(=O)[C@H]1Cc1ccccc1.

What is the InChIKey of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

The InChIKey is RXQJPEZKFIHRLZ-XIYLRPNZSA-N. The full InChI is InChI=1S/C39H56N8O6S/c1-45-19-18-40-26-36(45)54(52,53)47-21-20-46(39(51)34(47)23-29-12-6-3-7-13-29)33(24-31-25-41-27-43-31)38(50)44-32(22-28-10-4-2-5-11-28)37(49)35(48)16-15-30-14-8-9-17-42-30/h3,6-9,12-14,17,25,27-28,32-37,40,48-49H,2,4-5,10-11,15-16,18-24,26H2,1H3,(H,41,43)(H,44,50)/t32-,33?,34+,35-,36?,37+/m0/s1.

What are the key properties of 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?

2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 764.99 g/mol, XLogP of 1.47, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-benzyl-4-(1-methylpiperazin-2-yl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 67901404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).