[6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium

C43H73N9O14S2+2 — CID 140853844

About [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium

[6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium (PubChem CID 140853844) has the molecular formula C43H73N9O14S2+2 and a molecular weight of 1004.24 g/mol. Its IUPAC name is [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium.

Molecular Properties

• Compound Name: [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium
• PubChem CID: 140853844
• Molecular Formula: C43H73N9O14S2+2
• Molecular Weight: 1004.24 g/mol
• Exact Mass: 1003.47
• IUPAC Name: [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium
• SMILES: CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C(CS)NC(=O)c1ccc(CCS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O
• InChI: InChI=1S/C43H71N9O14S2/c1-23(2)18-29(42(64)65)51-40(62)28(9-5-7-16-45)49-37(59)24(3)48-33(55)20-46-32(54)19-47-39(61)27(8-4-6-15-44)50-41(63)30(22-67)52-38(60)26-12-10-25(11-13-26)14-17-68-43-36(58)35(57)34(56)31(21-53)66-43/h10-13,23-24,27-31,34-36,43,53,56-58,67H,4-9,14-22,44-45H2,1-3H3,(H,46,54)(H,47,61)(H,48,55)(H,49,59)(H,50,63)(H,51,62)(H,52,60)(H,64,65)/p+2/t24?,27?,28?,29?,30?,31-,34-,35+,36-,43+/m1/s1
• InChIKey: VCWIQFGXFGDIFJ-CQKMDETJSA-P
• XLogP: -5.06
• TPSA: 386.43 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.24
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium?

The IUPAC name of [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium (CID 140853844) is [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium.

What is the SMILES notation for [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium?

The canonical SMILES for [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium is CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C(CS)NC(=O)c1ccc(CCS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O.

What is the InChIKey of [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium?

The InChIKey is VCWIQFGXFGDIFJ-CQKMDETJSA-P. The full InChI is InChI=1S/C43H71N9O14S2/c1-23(2)18-29(42(64)65)51-40(62)28(9-5-7-16-45)49-37(59)24(3)48-33(55)20-46-32(54)19-47-39(61)27(8-4-6-15-44)50-41(63)30(22-67)52-38(60)26-12-10-25(11-13-26)14-17-68-43-36(58)35(57)34(56)31(21-53)66-43/h10-13,23-24,27-31,34-36,43,53,56-58,67H,4-9,14-22,44-45H2,1-3H3,(H,46,54)(H,47,61)(H,48,55)(H,49,59)(H,50,63)(H,51,62)(H,52,60)(H,64,65)/p+2/t24?,27?,28?,29?,30?,31-,34-,35+,36-,43+/m1/s1.

What are the key properties of [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium?

[6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium has a molecular weight of 1004.24 g/mol, XLogP of -5.06, 31 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium is sourced from PubChem (CID 140853844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).