6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide

C72H105N11O12S3 — CID 161224424

About 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide

6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide (PubChem CID 161224424) has the molecular formula C72H105N11O12S3 and a molecular weight of 1412.90 g/mol. Its IUPAC name is 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide
• PubChem CID: 161224424
• Molecular Formula: C72H105N11O12S3
• Molecular Weight: 1412.90 g/mol
• Exact Mass: 1411.71
• IUPAC Name: 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide
• SMILES: CNC(=O)CN(CC(Cc1ccccc1)NC(=O)C(CC(=O)CN(CC(CC(=O)C(Cc1ccccc1)NC(=O)CN(CC(CCCCN)NC(=O)C(CCCCN)CC(C)C)S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1)S(=O)(=O)CCN)Cc1ccccc1)S(=O)(=O)CCN
• InChI: InChI=1S/C72H105N11O12S3/c1-54(2)41-61(29-17-19-35-73)71(88)78-63(30-18-20-36-74)49-83(98(94,95)66-33-31-55(3)32-34-66)53-70(87)80-67(45-59-27-15-8-16-28-59)68(85)46-60(42-56-21-9-5-10-22-56)48-81(96(90,91)39-37-75)51-65(84)47-62(43-57-23-11-6-12-24-57)72(89)79-64(44-58-25-13-7-14-26-58)50-82(52-69(86)77-4)97(92,93)40-38-76/h5-16,21-28,31-34,54,60-64,67H,17-20,29-30,35-53,73-76H2,1-4H3,(H,77,86)(H,78,88)(H,79,89)(H,80,87)
• InChIKey: UPRDLUJMEQTXBF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 366.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.90
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide?

The IUPAC name of 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide (CID 161224424) is 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide.

What is the SMILES notation for 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide?

The canonical SMILES for 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide is CNC(=O)CN(CC(Cc1ccccc1)NC(=O)C(CC(=O)CN(CC(CC(=O)C(Cc1ccccc1)NC(=O)CN(CC(CCCCN)NC(=O)C(CCCCN)CC(C)C)S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1)S(=O)(=O)CCN)Cc1ccccc1)S(=O)(=O)CCN.

What is the InChIKey of 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide?

The InChIKey is UPRDLUJMEQTXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H105N11O12S3/c1-54(2)41-61(29-17-19-35-73)71(88)78-63(30-18-20-36-74)49-83(98(94,95)66-33-31-55(3)32-34-66)53-70(87)80-67(45-59-27-15-8-16-28-59)68(85)46-60(42-56-21-9-5-10-22-56)48-81(96(90,91)39-37-75)51-65(84)47-62(43-57-23-11-6-12-24-57)72(89)79-64(44-58-25-13-7-14-26-58)50-82(52-69(86)77-4)97(92,93)40-38-76/h5-16,21-28,31-34,54,60-64,67H,17-20,29-30,35-53,73-76H2,1-4H3,(H,77,86)(H,78,88)(H,79,89)(H,80,87).

What are the key properties of 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide?

6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide has a molecular weight of 1412.90 g/mol, XLogP of 4.41, 48 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[6-amino-1-[[2-[[5-[[2-aminoethylsulfonyl-[5-[[1-[2-aminoethylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-4-benzyl-2,5-dioxopentyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-oxoethyl]-(4-methylphenyl)sulfonylamino]hexan-2-yl]-2-(2-methylpropyl)hexanamide is sourced from PubChem (CID 161224424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).