[9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C84H126N13O19S+ — CID 71682103

About [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 71682103) has the molecular formula C84H126N13O19S+ and a molecular weight of 1654.07 g/mol. Its IUPAC name is [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• PubChem CID: 71682103
• Molecular Formula: C84H126N13O19S+
• Molecular Weight: 1654.07 g/mol
• Exact Mass: 1652.90
• IUPAC Name: [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C84H125N13O19S/c1-9-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-70(100)89-61(31-28-29-44-86-84(117)88-54-34-37-57(60(47-54)82(112)113)74-58-38-35-55(95(10-2)11-3)48-67(58)116-68-49-56(36-39-59(68)74)96(12-4)13-5)76(106)92-64(50-69(85)99)81(111)97-45-30-32-66(97)79(109)91-63(41-43-73(104)105)78(108)94-75(53(8)98)80(110)87-51-71(101)90-62(40-42-72(102)103)77(107)93-65(83(114)115)46-52(6)7/h34-39,47-49,52-53,61-66,75,98H,9-33,40-46,50-51H2,1-8H3,(H14,85,86,87,89,90,91,92,93,94,99,100,101,102,103,104,105,106,107,108,109,110,112,113,114,115,117)/p+1/t53-,61+,62+,63+,64+,65+,66+,75+/m1/s1
• InChIKey: SJNWAOMSDRALSS-FJZQUSBDSA-O
• XLogP: 7.41
• TPSA: 479.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 55
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.07
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 71682103) is [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O.

What is the InChIKey of [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The InChIKey is SJNWAOMSDRALSS-FJZQUSBDSA-O. The full InChI is InChI=1S/C84H125N13O19S/c1-9-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-70(100)89-61(31-28-29-44-86-84(117)88-54-34-37-57(60(47-54)82(112)113)74-58-38-35-55(95(10-2)11-3)48-67(58)116-68-49-56(36-39-59(68)74)96(12-4)13-5)76(106)92-64(50-69(85)99)81(111)97-45-30-32-66(97)79(109)91-63(41-43-73(104)105)78(108)94-75(53(8)98)80(110)87-51-71(101)90-62(40-42-72(102)103)77(107)93-65(83(114)115)46-52(6)7/h34-39,47-49,52-53,61-66,75,98H,9-33,40-46,50-51H2,1-8H3,(H14,85,86,87,89,90,91,92,93,94,99,100,101,102,103,104,105,106,107,108,109,110,112,113,114,115,117)/p+1/t53-,61+,62+,63+,64+,65+,66+,75+/m1/s1.

What are the key properties of [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

[9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 1654.07 g/mol, XLogP of 7.41, 55 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[[(5S)-6-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-(octadecanoylamino)-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 71682103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).