[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium

C42H83N15O12+2 — CID 78224814

About [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 78224814) has the molecular formula C42H83N15O12+2 and a molecular weight of 990.22 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 78224814
• Molecular Formula: C42H83N15O12+2
• Molecular Weight: 990.22 g/mol
• Exact Mass: 989.63
• IUPAC Name: [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: CNC(NC)NCCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C42H81N15O12/c1-21(43)34(62)52-28(16-14-19-48-42(46-7)47-8)38(66)56-32(26(6)59)41(69)54-27(15-12-13-20-57(9,10)11)37(65)53-29(17-18-30(44)60)39(67)55-31(25(5)58)40(68)51-24(4)36(64)50-23(3)35(63)49-22(2)33(45)61/h21-29,31-32,42,46-48,58-59H,12-20,43H2,1-11H3,(H11-,44,45,49,50,51,52,53,54,55,56,60,61,62,63,64,65,66,67,68,69)/p+2/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-/m0/s1
• InChIKey: BAAVKHOKLTVICK-OQFGNOOYSA-P
• XLogP: -7.96
• TPSA: 423.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.22
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium (CID 78224814) is [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium is CNC(NC)NCCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is BAAVKHOKLTVICK-OQFGNOOYSA-P. The full InChI is InChI=1S/C42H81N15O12/c1-21(43)34(62)52-28(16-14-19-48-42(46-7)47-8)38(66)56-32(26(6)59)41(69)54-27(15-12-13-20-57(9,10)11)37(65)53-29(17-18-30(44)60)39(67)55-31(25(5)58)40(68)51-24(4)36(64)50-23(3)35(63)49-22(2)33(45)61/h21-29,31-32,42,46-48,58-59H,12-20,43H2,1-11H3,(H11-,44,45,49,50,51,52,53,54,55,56,60,61,62,63,64,65,66,67,68,69)/p+2/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-/m0/s1.

What are the key properties of [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 990.22 g/mol, XLogP of -7.96, 34 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-[bis(methylamino)methylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 78224814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).