[9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C75H103N16O20S2+ — CID 58661360

About [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 58661360) has the molecular formula C75H103N16O20S2+ and a molecular weight of 1612.87 g/mol. Its IUPAC name is [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 58661360
• Molecular Formula: C75H103N16O20S2+
• Molecular Weight: 1612.87 g/mol
• Exact Mass: 1611.70
• IUPAC Name: [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: COc1cc(C(C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)NC(=O)CNC(=O)[C@@H](N)CS)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1SCC2NC(=O)NC21)C(=O)NCC(N)=O
• InChI: InChI=1S/C75H102N16O20S2/c1-43(50-35-59(107-6)60(36-56(50)91(105)106)110-28-13-18-64(94)79-27-29-108-30-31-109-40-67(97)86-54(72(100)81-37-62(77)92)15-9-11-25-78-63(93)17-8-7-16-61-69-55(42-113-61)87-75(104)88-69)84-65(95)38-83-73(101)53(85-66(96)39-82-71(99)52(76)41-112)14-10-12-26-80-70(98)44-19-22-47(51(32-44)74(102)103)68-48-23-20-45(89(2)3)33-57(48)111-58-34-46(90(4)5)21-24-49(58)68/h19-24,32-36,43,52-55,61,69H,7-18,25-31,37-42,76H2,1-6H3,(H14-,77,78,79,80,81,82,83,84,85,86,87,88,92,93,94,95,96,97,98,99,100,101,102,103,104,112)/p+1/t43?,52-,53-,54-,55?,61+,69?/m0/s1
• InChIKey: SBQZQPAPAYAUJZ-RCFQNLCASA-O
• XLogP: 1.08
• TPSA: 508.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.87
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 58661360) is [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COc1cc(C(C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)NC(=O)CNC(=O)[C@@H](N)CS)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1SCC2NC(=O)NC21)C(=O)NCC(N)=O.

What is the InChIKey of [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is SBQZQPAPAYAUJZ-RCFQNLCASA-O. The full InChI is InChI=1S/C75H102N16O20S2/c1-43(50-35-59(107-6)60(36-56(50)91(105)106)110-28-13-18-64(94)79-27-29-108-30-31-109-40-67(97)86-54(72(100)81-37-62(77)92)15-9-11-25-78-63(93)17-8-7-16-61-69-55(42-113-61)87-75(104)88-69)84-65(95)38-83-73(101)53(85-66(96)39-82-71(99)52(76)41-112)14-10-12-26-80-70(98)44-19-22-47(51(32-44)74(102)103)68-48-23-20-45(89(2)3)33-57(48)111-58-34-46(90(4)5)21-24-49(58)68/h19-24,32-36,43,52-55,61,69H,7-18,25-31,37-42,76H2,1-6H3,(H14-,77,78,79,80,81,82,83,84,85,86,87,88,92,93,94,95,96,97,98,99,100,101,102,103,104,112)/p+1/t43?,52-,53-,54-,55?,61+,69?/m0/s1.

What are the key properties of [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1612.87 g/mol, XLogP of 1.08, 48 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58661360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).