(2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane

C127H191N17O43S3 — CID 160669047

About (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane

(2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane (PubChem CID 160669047) has the molecular formula C127H191N17O43S3 and a molecular weight of 2740.20 g/mol. Its IUPAC name is (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane.

Molecular Properties

• Compound Name: (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane
• PubChem CID: 160669047
• Molecular Formula: C127H191N17O43S3
• Molecular Weight: 2740.20 g/mol
• Exact Mass: 2738.24
• IUPAC Name: (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane
• SMILES: C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCCC(=O)c2cccc(NC(=O)N[C@@H]3CN(C4CCCCC4)c4ccccc4N(CC(=O)C(C)(C)C)C3=O)c2)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C126H187N17O43S3.CH4/c1-12-23-109(167)185-68-143(122(178)110(70(5)13-2)139-119(176)90-30-19-20-45-140(90)11)91(69(3)4)57-101(186-72(7)146)120-137-87(67-187-120)118(175)132-79(51-73-32-36-81(147)37-33-73)50-71(6)96(152)59-131-125(182)184-48-49-188-189-66-77(123(179)180)55-95(151)85(56-108(165)166)136-117(174)82(127)58-130-115(172)75(34-40-103(158)128-60-97(153)111(168)113(170)99(155)64-144)53-94(150)84(39-43-107(163)164)135-116(173)76(35-41-104(159)129-61-98(154)112(169)114(171)100(156)65-145)54-93(149)83(38-42-106(161)162)134-105(160)44-47-183-46-22-31-92(148)74-24-21-25-78(52-74)133-124(181)138-86-62-141(80-26-15-14-16-27-80)88-28-17-18-29-89(88)142(121(86)177)63-102(157)126(8,9)10;/h17-18,21,24-25,28-29,32-33,36-37,52,67,69-71,75-77,79-80,82-86,90-91,97-101,110-114,144-145,147,153-156,168-171H,12-16,19-20,22-23,26-27,30-31,34-35,38-51,53-66,68,127H2,1-11H3,(H,128,158)(H,129,159)(H,130,172)(H,131,182)(H,132,175)(H,134,160)(H,135,173)(H,136,174)(H,139,176)(H,161,162)(H,163,164)(H,165,166)(H,179,180)(H2,133,138,181);1H4/t70?,71-,75+,76+,77-,79+,82-,83-,84-,85-,86+,90+,91+,97+,98+,99-,100-,101+,110-,111-,112-,113-,114-;/m0./s1
• InChIKey: RMRMIMCFXATIRW-HMEBTDMUSA-N
• XLogP: 2.63
• TPSA: 934.25 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 46
• Rotatable Bonds: 87
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.20
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane?

The IUPAC name of (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane (CID 160669047) is (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane.

What is the SMILES notation for (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane?

The canonical SMILES for (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane is C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCCC(=O)c2cccc(NC(=O)N[C@@H]3CN(C4CCCCC4)c4ccccc4N(CC(=O)C(C)(C)C)C3=O)c2)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane?

The InChIKey is RMRMIMCFXATIRW-HMEBTDMUSA-N. The full InChI is InChI=1S/C126H187N17O43S3.CH4/c1-12-23-109(167)185-68-143(122(178)110(70(5)13-2)139-119(176)90-30-19-20-45-140(90)11)91(69(3)4)57-101(186-72(7)146)120-137-87(67-187-120)118(175)132-79(51-73-32-36-81(147)37-33-73)50-71(6)96(152)59-131-125(182)184-48-49-188-189-66-77(123(179)180)55-95(151)85(56-108(165)166)136-117(174)82(127)58-130-115(172)75(34-40-103(158)128-60-97(153)111(168)113(170)99(155)64-144)53-94(150)84(39-43-107(163)164)135-116(173)76(35-41-104(159)129-61-98(154)112(169)114(171)100(156)65-145)54-93(149)83(38-42-106(161)162)134-105(160)44-47-183-46-22-31-92(148)74-24-21-25-78(52-74)133-124(181)138-86-62-141(80-26-15-14-16-27-80)88-28-17-18-29-89(88)142(121(86)177)63-102(157)126(8,9)10;/h17-18,21,24-25,28-29,32-33,36-37,52,67,69-71,75-77,79-80,82-86,90-91,97-101,110-114,144-145,147,153-156,168-171H,12-16,19-20,22-23,26-27,30-31,34-35,38-51,53-66,68,127H2,1-11H3,(H,128,158)(H,129,159)(H,130,172)(H,131,182)(H,132,175)(H,134,160)(H,135,173)(H,136,174)(H,139,176)(H,161,162)(H,163,164)(H,165,166)(H,179,180)(H2,133,138,181);1H4/t70?,71-,75+,76+,77-,79+,82-,83-,84-,85-,86+,90+,91+,97+,98+,99-,100-,101+,110-,111-,112-,113-,114-;/m0./s1.

What are the key properties of (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane?

(2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane has a molecular weight of 2740.20 g/mol, XLogP of 2.63, 87 rotatable bonds, 27 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-2-amino-3-[[(2R,5S)-7-carboxy-5-[[(2R,5S)-7-carboxy-5-[3-[4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutoxy]propanoylamino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]-4-oxo-2-[3-oxo-3-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]heptanoyl]amino]propanoyl]amino]-4-oxoheptanedioic acid;methane is sourced from PubChem (CID 160669047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).