(2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate

C85H125N26O22+3 — CID 126962024

About (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate

(2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate (PubChem CID 126962024) has the molecular formula C85H125N26O22+3 and a molecular weight of 1863.09 g/mol. Its IUPAC name is (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate
• PubChem CID: 126962024
• Molecular Formula: C85H125N26O22+3
• Molecular Weight: 1863.09 g/mol
• Exact Mass: 1861.94
• IUPAC Name: (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate
• SMILES: CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)[O-])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(N)=O
• InChI: InChI=1S/C85H122N26O22/c1-42(86)72(119)104-55(19-15-34-97-84(90)91)76(123)105-54(18-11-13-31-94-63(115)40-58(83(130)131)102-62(114)21-9-8-12-32-96-80(127)68-66(116)67(117)81(133-68)111-36-30-51-69(88)99-41-100-71(51)111)75(122)106-56(20-16-35-98-85(92)93)77(124)107-57(28-29-61(87)113)78(125)108-65(44(3)112)79(126)101-43(2)73(120)103-53(70(89)118)17-10-14-33-95-74(121)45-22-25-48(52(37-45)82(128)129)64-49-26-23-46(109(4)5)38-59(49)132-60-39-47(110(6)7)24-27-50(60)64/h22-27,30,36-39,41-44,53-58,65-68,81,112,116-117H,8-21,28-29,31-35,40,86H2,1-7H3,(H26-,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,113,114,115,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+3/t42-,43-,44?,53+,54-,55-,56-,57-,58+,65-,66-,67+,68-,81+/m0/s1
• InChIKey: BRIBVJICQJDZMF-ZEJKRDNGSA-Q
• XLogP: -10.80
• TPSA: 784.67 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.09
LogP ≤ 5	-10.80
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate?

The IUPAC name of (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate (CID 126962024) is (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate.

What is the SMILES notation for (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate?

The canonical SMILES for (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate is CC(O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)[O-])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(N)=O.

What is the InChIKey of (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate?

The InChIKey is BRIBVJICQJDZMF-ZEJKRDNGSA-Q. The full InChI is InChI=1S/C85H122N26O22/c1-42(86)72(119)104-55(19-15-34-97-84(90)91)76(123)105-54(18-11-13-31-94-63(115)40-58(83(130)131)102-62(114)21-9-8-12-32-96-80(127)68-66(116)67(117)81(133-68)111-36-30-51-69(88)99-41-100-71(51)111)75(122)106-56(20-16-35-98-85(92)93)77(124)107-57(28-29-61(87)113)78(125)108-65(44(3)112)79(126)101-43(2)73(120)103-53(70(89)118)17-10-14-33-95-74(121)45-22-25-48(52(37-45)82(128)129)64-49-26-23-46(109(4)5)38-59(49)132-60-39-47(110(6)7)24-27-50(60)64/h22-27,30,36-39,41-44,53-58,65-68,81,112,116-117H,8-21,28-29,31-35,40,86H2,1-7H3,(H26-,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,113,114,115,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+3/t42-,43-,44?,53+,54-,55-,56-,57-,58+,65-,66-,67+,68-,81+/m0/s1.

What are the key properties of (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate?

(2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate has a molecular weight of 1863.09 g/mol, XLogP of -10.80, 53 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate is sourced from PubChem (CID 126962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).