sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C95H113N18NaO32S5 — CID 158551982

About sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158551982) has the molecular formula C95H113N18NaO32S5 and a molecular weight of 2202.37 g/mol. Its IUPAC name is sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 158551982
• Molecular Formula: C95H113N18NaO32S5
• Molecular Weight: 2202.37 g/mol
• Exact Mass: 2200.63
• IUPAC Name: sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2[C@H](O)N(C(=O)OCC(C)SSc3ccccn3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCC(C)SSc4ccccn4)c(OC)cc3C(=O)N2C1.NC(N)=NCCC[C@H](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)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CS)C(=O)O.O=CO[O-].[Na+]
• InChI: InChI=1S/C51H58N6O12S4.C43H54N12O17S.CH2O3.Na/c1-30-20-38-48(60)56(50(62)68-28-32(3)70-72-44-14-8-10-16-52-44)36-24-42(40(64-5)22-34(36)46(58)54(38)26-30)66-18-12-7-13-19-67-43-25-37-35(23-41(43)65-6)47(59)55-27-31(2)21-39(55)49(61)57(37)51(63)69-29-33(4)71-73-45-15-9-11-17-53-45;44-42(45)47-9-1-2-26(29(57)11-21(14-32(61)62)38(67)53-28(15-33(63)64)30(58)12-22(18-73)40(69)70)51-37(66)20(13-31(59)60)10-25(56)7-8-27(41(71)72)52-36(65)19-3-5-23(6-4-19)48-16-24-17-49-35-34(50-24)39(68)55-43(46)54-35;2-1-4-3;/h8-11,14-17,22-25,32-33,38-39,48-49,60-61H,1-2,7,12-13,18-21,26-29H2,3-6H3;3-6,17,20-22,26-28,48,73H,1-2,7-16,18H2,(H,51,66)(H,52,65)(H,53,67)(H,59,60)(H,61,62)(H,63,64)(H,69,70)(H,71,72)(H4,44,45,47)(H3,46,49,54,55,68);1,3H;/q;;;+1/p-1/t32?,33?,38-,39-,48-,49-;20-,21-,22-,26-,27-,28-;;/m00../s1
• InChIKey: HPVINVIHYBRQHC-DZMPAYBUSA-M
• XLogP: 2.37
• TPSA: 751.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 54
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.37
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158551982) is sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2[C@H](O)N(C(=O)OCC(C)SSc3ccccn3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCC(C)SSc4ccccn4)c(OC)cc3C(=O)N2C1.NC(N)=NCCC[C@H](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)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CS)C(=O)O.O=CO[O-].[Na+].

What is the InChIKey of sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is HPVINVIHYBRQHC-DZMPAYBUSA-M. The full InChI is InChI=1S/C51H58N6O12S4.C43H54N12O17S.CH2O3.Na/c1-30-20-38-48(60)56(50(62)68-28-32(3)70-72-44-14-8-10-16-52-44)36-24-42(40(64-5)22-34(36)46(58)54(38)26-30)66-18-12-7-13-19-67-43-25-37-35(23-41(43)65-6)47(59)55-27-31(2)21-39(55)49(61)57(37)51(63)69-29-33(4)71-73-45-15-9-11-17-53-45;44-42(45)47-9-1-2-26(29(57)11-21(14-32(61)62)38(67)53-28(15-33(63)64)30(58)12-22(18-73)40(69)70)51-37(66)20(13-31(59)60)10-25(56)7-8-27(41(71)72)52-36(65)19-3-5-23(6-4-19)48-16-24-17-49-35-34(50-24)39(68)55-43(46)54-35;2-1-4-3;/h8-11,14-17,22-25,32-33,38-39,48-49,60-61H,1-2,7,12-13,18-21,26-29H2,3-6H3;3-6,17,20-22,26-28,48,73H,1-2,7-16,18H2,(H,51,66)(H,52,65)(H,53,67)(H,59,60)(H,61,62)(H,63,64)(H,69,70)(H,71,72)(H4,44,45,47)(H3,46,49,54,55,68);1,3H;/q;;;+1/p-1/t32?,33?,38-,39-,48-,49-;20-,21-,22-,26-,27-,28-;;/m00../s1.

What are the key properties of sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 2202.37 g/mol, XLogP of 2.37, 54 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-[[(2S,5R)-1,5-dicarboxy-3-oxo-6-sulfanylhexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;oxido formate;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-5-[2-(pyridin-2-yldisulfanyl)propoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158551982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).