[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium

C66H131N25O21+4 — CID 78224724

About [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 78224724) has the molecular formula C66H131N25O21+4 and a molecular weight of 1610.93 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)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)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 78224724
• Molecular Formula: C66H131N25O21+4
• Molecular Weight: 1610.93 g/mol
• Exact Mass: 1609.99
• IUPAC Name: [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)N)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)NC(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C66H127N25O21/c1-33(69)52(99)82-43(22-17-28-76-66(73)74)58(105)90-51(38(6)95)63(110)86-41(20-12-15-29-91(7,8)9)55(102)85-44(23-24-46(70)96)59(106)89-50(37(5)94)62(109)79-34(2)53(100)83-42(21-16-27-75-65(71)72)56(103)84-40(19-11-14-26-68)57(104)87-45(32-92)60(107)88-49(36(4)93)61(108)78-30-47(97)77-31-48(98)81-39(18-10-13-25-67)54(101)80-35(3)64(111)112/h33-45,49-51,65-66,75-76,92-95H,10-32,67-69,71-74H2,1-9H3,(H16-,70,77,78,79,80,81,82,83,84,85,86,87,88,89,90,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+4/t33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,49-,50?,51-/m0/s1
• InChIKey: XLIIIMXWPRIJMN-XAELHONUSA-R
• XLogP: -15.97
• TPSA: 779.77 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 26
• Rotatable Bonds: 59
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.93
LogP ≤ 5	-15.97
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	26

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)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)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)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium (CID 78224724) is [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)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)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)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)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium is C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)N)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)NC(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O)[C@@H](C)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)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is XLIIIMXWPRIJMN-XAELHONUSA-R. The full InChI is InChI=1S/C66H127N25O21/c1-33(69)52(99)82-43(22-17-28-76-66(73)74)58(105)90-51(38(6)95)63(110)86-41(20-12-15-29-91(7,8)9)55(102)85-44(23-24-46(70)96)59(106)89-50(37(5)94)62(109)79-34(2)53(100)83-42(21-16-27-75-65(71)72)56(103)84-40(19-11-14-26-68)57(104)87-45(32-92)60(107)88-49(36(4)93)61(108)78-30-47(97)77-31-48(98)81-39(18-10-13-25-67)54(101)80-35(3)64(111)112/h33-45,49-51,65-66,75-76,92-95H,10-32,67-69,71-74H2,1-9H3,(H16-,70,77,78,79,80,81,82,83,84,85,86,87,88,89,90,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+4/t33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,49-,50?,51-/m0/s1.

What are the key properties of [(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 1610.93 g/mol, XLogP of -15.97, 59 rotatable bonds, 29 hydrogen bond donors, and 26 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)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-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-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 78224724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).