(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

C92H104ClN19O23S — CID 172971349

About (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 172971349) has the molecular formula C92H104ClN19O23S and a molecular weight of 1911.47 g/mol. Its IUPAC name is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

• Compound Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
• PubChem CID: 172971349
• Molecular Formula: C92H104ClN19O23S
• Molecular Weight: 1911.47 g/mol
• Exact Mass: 1909.70
• IUPAC Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
• SMILES: CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4cc(NC(=O)[C@@H](CC(=O)CC/C(C)=N\NC(=O)CCN5C(=O)CC(C)C5=O)C(C)C)ccc4[nH]3)ccc2[nH]1.CSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C53H54ClN7O9.C39H50N12O14S/c1-28(2)40(24-37(63)13-10-30(4)58-59-48(65)16-17-60-49(66)18-29(3)52(60)68)51(67)55-36-12-15-42-34(21-36)22-43(56-42)46(64)20-32-11-14-41-33(19-32)23-44(57-41)53(69)61-27-35(26-54)50-39-9-7-6-8-38(39)47(25-45(50)61)70-31(5)62;1-66-17-26(37(64)65)49-34(60)20(14-29(56)57)12-27(53)24(3-2-10-43-38(40)41)47-33(59)19(13-28(54)55)11-23(52)8-9-25(36(62)63)48-32(58)18-4-6-21(7-5-18)44-15-22-16-45-31-30(46-22)35(61)51-39(42)50-31/h6-9,11-12,14-15,19,21-23,25,28-29,35,40,56-57H,10,13,16-18,20,24,26-27H2,1-5H3,(H,55,67)(H,59,65);4-7,16,19-20,24-26,44H,2-3,8-15,17H2,1H3,(H,47,59)(H,48,58)(H,49,60)(H,54,55)(H,56,57)(H,62,63)(H,64,65)(H4,40,41,43)(H3,42,45,50,51,61)/b58-30-;/t29?,35?,40-;19-,20-,24-,25-,26-/m00/s1
• InChIKey: MIYZKHILMINWIM-UZGHQEMBSA-N
• XLogP: 6.80
• TPSA: 664.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1911.47
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The IUPAC name of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 172971349) is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.

What is the SMILES notation for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The canonical SMILES for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4cc(NC(=O)[C@@H](CC(=O)CC/C(C)=N\NC(=O)CCN5C(=O)CC(C)C5=O)C(C)C)ccc4[nH]3)ccc2[nH]1.CSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The InChIKey is MIYZKHILMINWIM-UZGHQEMBSA-N. The full InChI is InChI=1S/C53H54ClN7O9.C39H50N12O14S/c1-28(2)40(24-37(63)13-10-30(4)58-59-48(65)16-17-60-49(66)18-29(3)52(60)68)51(67)55-36-12-15-42-34(21-36)22-43(56-42)46(64)20-32-11-14-41-33(19-32)23-44(57-41)53(69)61-27-35(26-54)50-39-9-7-6-8-38(39)47(25-45(50)61)70-31(5)62;1-66-17-26(37(64)65)49-34(60)20(14-29(56)57)12-27(53)24(3-2-10-43-38(40)41)47-33(59)19(13-28(54)55)11-23(52)8-9-25(36(62)63)48-32(58)18-4-6-21(7-5-18)44-15-22-16-45-31-30(46-22)35(61)51-39(42)50-31/h6-9,11-12,14-15,19,21-23,25,28-29,35,40,56-57H,10,13,16-18,20,24,26-27H2,1-5H3,(H,55,67)(H,59,65);4-7,16,19-20,24-26,44H,2-3,8-15,17H2,1H3,(H,47,59)(H,48,58)(H,49,60)(H,54,55)(H,56,57)(H,62,63)(H,64,65)(H4,40,41,43)(H3,42,45,50,51,61)/b58-30-;/t29?,35?,40-;19-,20-,24-,25-,26-/m00/s1.

What are the key properties of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?

(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 1911.47 g/mol, XLogP of 6.80, 47 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-8-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;[1-(chloromethyl)-3-[5-[2-[5-[[(2S,7Z)-7-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylhydrazinylidene]-4-oxo-2-propan-2-yloctanoyl]amino]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 172971349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).