(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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

C130H199N19O52S3 — CID 158178904

About (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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

(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 158178904) has the molecular formula C130H199N19O52S3 and a molecular weight of 2956.30 g/mol. Its IUPAC name is (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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: (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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: 158178904
• Molecular Formula: C130H199N19O52S3
• Molecular Weight: 2956.30 g/mol
• Exact Mass: 2954.27
• IUPAC Name: (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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: CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)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)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCC(C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)C(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CC)CCC(=O)O)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C70H109N7O23S3.C60H90N12O29/c1-11-40(7)49(31-55(82)53-15-13-14-24-77(53)10)62(89)50(35-99-61(88)27-38(3)4)48(39(5)6)32-58(100-42(9)79)68-74-52(37-101-68)67(94)72-46(29-43-16-19-47(80)20-17-43)28-41(8)65(92)75-76-70(97)98-25-26-102-103-36-45(69(95)96)30-54(81)51(73-66(93)44(12-2)18-23-60(86)87)21-22-59(85)71-33-56(83)63(90)64(91)57(84)34-78;1-26(76)33(10-14-45(87)65-22-39(81)50(92)53(95)42(84)25-75)68-57(98)29(5-13-44(86)64-21-38(80)49(91)52(94)41(83)24-74)17-36(78)34(11-15-46(88)89)69-56(97)28(4-12-43(85)63-20-37(79)48(90)51(93)40(82)23-73)16-32(77)8-9-35(59(100)101)70-55(96)27-2-6-30(7-3-27)62-18-31-19-66-54-47(67-31)58(99)72-60(61)71-54/h16-17,19-20,37-41,44-46,48-51,53,56-58,63-64,78,80,83-84,90-91H,11-15,18,21-36H2,1-10H3,(H,71,85)(H,72,94)(H,73,93)(H,75,92)(H,76,97)(H,86,87)(H,95,96);2-3,6-7,19,28-29,33-35,37-42,48-53,62,73-75,79-84,90-95H,4-5,8-18,20-25H2,1H3,(H,63,85)(H,64,86)(H,65,87)(H,68,98)(H,69,97)(H,70,96)(H,88,89)(H,100,101)(H3,61,66,71,72,99)/t40?,41-,44-,45-,46+,48+,49-,50?,51-,53+,56-,57+,58+,63+,64+;28-,29-,33+,34+,35+,37+,38+,39+,40-,41-,42-,48-,49-,50-,51-,52-,53-/m01/s1
• InChIKey: FYIKTASXUDCDBV-QXKOGYRZSA-N
• XLogP: -5.69
• TPSA: 1184.09 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 58
• Rotatable Bonds: 98
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2956.30
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	58

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 158178904) is (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)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)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CCC(C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)C(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CC)CCC(=O)O)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 FYIKTASXUDCDBV-QXKOGYRZSA-N. The full InChI is InChI=1S/C70H109N7O23S3.C60H90N12O29/c1-11-40(7)49(31-55(82)53-15-13-14-24-77(53)10)62(89)50(35-99-61(88)27-38(3)4)48(39(5)6)32-58(100-42(9)79)68-74-52(37-101-68)67(94)72-46(29-43-16-19-47(80)20-17-43)28-41(8)65(92)75-76-70(97)98-25-26-102-103-36-45(69(95)96)30-54(81)51(73-66(93)44(12-2)18-23-60(86)87)21-22-59(85)71-33-56(83)63(90)64(91)57(84)34-78;1-26(76)33(10-14-45(87)65-22-39(81)50(92)53(95)42(84)25-75)68-57(98)29(5-13-44(86)64-21-38(80)49(91)52(94)41(83)24-74)17-36(78)34(11-15-46(88)89)69-56(97)28(4-12-43(85)63-20-37(79)48(90)51(93)40(82)23-73)16-32(77)8-9-35(59(100)101)70-55(96)27-2-6-30(7-3-27)62-18-31-19-66-54-47(67-31)58(99)72-60(61)71-54/h16-17,19-20,37-41,44-46,48-51,53,56-58,63-64,78,80,83-84,90-91H,11-15,18,21-36H2,1-10H3,(H,71,85)(H,72,94)(H,73,93)(H,75,92)(H,76,97)(H,86,87)(H,95,96);2-3,6-7,19,28-29,33-35,37-42,48-53,62,73-75,79-84,90-95H,4-5,8-18,20-25H2,1H3,(H,63,85)(H,64,86)(H,65,87)(H,68,98)(H,69,97)(H,70,96)(H,88,89)(H,100,101)(H3,61,66,71,72,99)/t40?,41-,44-,45-,46+,48+,49-,50?,51-,53+,56-,57+,58+,63+,64+;28-,29-,33+,34+,35+,37+,38+,39+,40-,41-,42-,48-,49-,50-,51-,52-,53-/m01/s1.

What are the key properties of (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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?

(2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 2956.30 g/mol, XLogP of -5.69, 98 rotatable bonds, 39 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-7-methyl-4-(3-methylbutanoyloxymethyl)-6-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-2,6-dioxo-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexan-3-yl]carbamoyl]-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 158178904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).