(4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C120H186N16O47S5 — CID 162157991

About (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 162157991) has the molecular formula C120H186N16O47S5 and a molecular weight of 2765.21 g/mol. Its IUPAC name is (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 162157991
• Molecular Formula: C120H186N16O47S5
• Molecular Weight: 2765.21 g/mol
• Exact Mass: 2763.13
• IUPAC Name: (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](CC(=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)OCCSSCCC(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CSSCCOC(=O)CC[C@H](NC(=O)CCCCCCCc2cc3c(=O)[nH]c(N)nc3[nH]2)C(=O)O)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C120H186N16O47S5/c1-9-18-101(161)182-62-136(116(174)75(64(5)10-2)51-86(145)82-20-16-17-39-135(82)8)83(63(3)4)52-94(183-66(7)140)115-132-80(60-184-115)114(173)127-72(46-67-22-27-73(141)28-23-67)45-65(6)87(146)53-125-120(179)181-41-44-186-185-42-38-74(142)47-68(24-32-95(153)122-54-88(147)103(163)106(166)91(150)57-137)110(169)129-77(29-35-99(157)158)84(143)48-69(25-33-96(154)123-55-89(148)104(164)107(167)92(151)58-138)111(170)130-78(30-36-100(159)160)85(144)49-70(26-34-97(155)124-56-90(149)105(165)108(168)93(152)59-139)112(171)131-81(118(177)178)61-188-187-43-40-180-102(162)37-31-79(117(175)176)128-98(156)21-15-13-11-12-14-19-71-50-76-109(126-71)133-119(121)134-113(76)172/h22-23,27-28,50,60,63-65,68-70,72,75,77-79,81-83,88-94,103-108,137-139,141,147-152,163-168H,9-21,24-26,29-49,51-59,61-62H2,1-8H3,(H,122,153)(H,123,154)(H,124,155)(H,125,179)(H,127,173)(H,128,156)(H,129,169)(H,130,170)(H,131,171)(H,157,158)(H,159,160)(H,175,176)(H,177,178)(H4,121,126,133,134,172)/t64?,65-,68+,69?,70?,72+,75-,77-,78-,79-,81-,82+,83+,88-,89-,90-,91+,92+,93+,94+,103+,104+,105+,106+,107+,108+/m0/s1
• InChIKey: AJTVOUFESOAELI-AEZFVRJXSA-N
• XLogP: -1.47
• TPSA: 1032.26 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 52
• Rotatable Bonds: 99
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2765.21
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	52

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 (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 162157991) is (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is CCCC(=O)OCN(C(=O)[C@@H](CC(=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)OCCSSCCC(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)CC(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CSSCCOC(=O)CC[C@H](NC(=O)CCCCCCCc2cc3c(=O)[nH]c(N)nc3[nH]2)C(=O)O)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is AJTVOUFESOAELI-AEZFVRJXSA-N. The full InChI is InChI=1S/C120H186N16O47S5/c1-9-18-101(161)182-62-136(116(174)75(64(5)10-2)51-86(145)82-20-16-17-39-135(82)8)83(63(3)4)52-94(183-66(7)140)115-132-80(60-184-115)114(173)127-72(46-67-22-27-73(141)28-23-67)45-65(6)87(146)53-125-120(179)181-41-44-186-185-42-38-74(142)47-68(24-32-95(153)122-54-88(147)103(163)106(166)91(150)57-137)110(169)129-77(29-35-99(157)158)84(143)48-69(25-33-96(154)123-55-89(148)104(164)107(167)92(151)58-138)111(170)130-78(30-36-100(159)160)85(144)49-70(26-34-97(155)124-56-90(149)105(165)108(168)93(152)59-139)112(171)131-81(118(177)178)61-188-187-43-40-180-102(162)37-31-79(117(175)176)128-98(156)21-15-13-11-12-14-19-71-50-76-109(126-71)133-119(121)134-113(76)172/h22-23,27-28,50,60,63-65,68-70,72,75,77-79,81-83,88-94,103-108,137-139,141,147-152,163-168H,9-21,24-26,29-49,51-59,61-62H2,1-8H3,(H,122,153)(H,123,154)(H,124,155)(H,125,179)(H,127,173)(H,128,156)(H,129,169)(H,130,170)(H,131,171)(H,157,158)(H,159,160)(H,175,176)(H,177,178)(H4,121,126,133,134,172)/t64?,65-,68+,69?,70?,72+,75-,77-,78-,79-,81-,82+,83+,88-,89-,90-,91+,92+,93+,94+,103+,104+,105+,106+,107+,108+/m0/s1.

What are the key properties of (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 2765.21 g/mol, XLogP of -1.47, 99 rotatable bonds, 32 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 162157991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).