(2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid

C122H151N33O46S4 — CID 155204912

About (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid

(2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid (PubChem CID 155204912) has the molecular formula C122H151N33O46S4 and a molecular weight of 2944.00 g/mol. Its IUPAC name is (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid
• PubChem CID: 155204912
• Molecular Formula: C122H151N33O46S4
• Molecular Weight: 2944.00 g/mol
• Exact Mass: 2941.94
• IUPAC Name: (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid
• SMILES: [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSSC(C)COC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3[C@H](O)N4C(=O)OCC(C)SSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)c(OC)cc2C(=O)N2CC(=C)C[C@H]2[C@@H]1O)C(=O)O
• InChI: InChI=1S/C122H151N33O46S4/c1-53-30-79-111(184)154(121(194)200-49-55(3)204-202-51-59(113(186)187)32-81(156)70(35-88(159)160)143-104(177)73(38-91(165)166)144-100(173)66(12-10-26-129-117(123)124)139-102(175)71(36-89(161)162)137-86(157)24-22-68(114(188)189)141-98(171)57-14-18-60(19-15-57)131-43-62-45-133-96-94(135-62)107(180)150-119(127)148-96)77-41-84(82(196-5)33-64(77)109(182)152(79)47-53)198-28-8-7-9-29-199-85-42-78-65(34-83(85)197-6)110(183)153-48-54(2)31-80(153)112(185)155(78)122(195)201-50-56(4)205-203-52-76(116(192)193)147-106(179)75(40-93(169)170)146-105(178)74(39-92(167)168)145-101(174)67(13-11-27-130-118(125)126)140-103(176)72(37-90(163)164)138-87(158)25-23-69(115(190)191)142-99(172)58-16-20-61(21-17-58)132-44-63-46-134-97-95(136-63)108(181)151-120(128)149-97/h14-21,33-34,41-42,45-46,55-56,59,66-76,79-80,111-112,131-132,184-185H,1-2,7-13,22-32,35-40,43-44,47-52H2,3-6H3,(H,137,157)(H,138,158)(H,139,175)(H,140,176)(H,141,171)(H,142,172)(H,143,177)(H,144,173)(H,145,174)(H,146,178)(H,147,179)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,123,124,129)(H4,125,126,130)(H3,127,133,148,150,180)(H3,128,134,149,151,181)/t55?,56?,59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,111-,112-/m0/s1
• InChIKey: NCAGQIHMGYIZHE-RAZMJHLBSA-N
• XLogP: -2.79
• TPSA: 1230.21 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 52
• Rotatable Bonds: 81
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2944.00
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid (CID 155204912) is (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSSC(C)COC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3[C@H](O)N4C(=O)OCC(C)SSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)c(OC)cc2C(=O)N2CC(=C)C[C@H]2[C@@H]1O)C(=O)O.

What is the InChIKey of (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid?

The InChIKey is NCAGQIHMGYIZHE-RAZMJHLBSA-N. The full InChI is InChI=1S/C122H151N33O46S4/c1-53-30-79-111(184)154(121(194)200-49-55(3)204-202-51-59(113(186)187)32-81(156)70(35-88(159)160)143-104(177)73(38-91(165)166)144-100(173)66(12-10-26-129-117(123)124)139-102(175)71(36-89(161)162)137-86(157)24-22-68(114(188)189)141-98(171)57-14-18-60(19-15-57)131-43-62-45-133-96-94(135-62)107(180)150-119(127)148-96)77-41-84(82(196-5)33-64(77)109(182)152(79)47-53)198-28-8-7-9-29-199-85-42-78-65(34-83(85)197-6)110(183)153-48-54(2)31-80(153)112(185)155(78)122(195)201-50-56(4)205-203-52-76(116(192)193)147-106(179)75(40-93(169)170)146-105(178)74(39-92(167)168)145-101(174)67(13-11-27-130-118(125)126)140-103(176)72(37-90(163)164)138-87(158)25-23-69(115(190)191)142-99(172)58-16-20-61(21-17-58)132-44-63-46-134-97-95(136-63)108(181)151-120(128)149-97/h14-21,33-34,41-42,45-46,55-56,59,66-76,79-80,111-112,131-132,184-185H,1-2,7-13,22-32,35-40,43-44,47-52H2,3-6H3,(H,137,157)(H,138,158)(H,139,175)(H,140,176)(H,141,171)(H,142,172)(H,143,177)(H,144,173)(H,145,174)(H,146,178)(H,147,179)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,123,124,129)(H4,125,126,130)(H3,127,133,148,150,180)(H3,128,134,149,151,181)/t55?,56?,59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,111-,112-/m0/s1.

What are the key properties of (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid?

(2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid has a molecular weight of 2944.00 g/mol, XLogP of -2.79, 81 rotatable bonds, 35 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[1-[(6S,6aS)-3-[5-[[(6S,6aS)-5-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-carboxyethyl]disulfanyl]propoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-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-carbonyl]oxypropan-2-yldisulfanyl]methyl]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxoheptanedioic acid is sourced from PubChem (CID 155204912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).