(4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C113H173BN12O38S4 — CID 90196277

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 90196277) has the molecular formula C113H173BN12O38S4 and a molecular weight of 2446.75 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 90196277
• Molecular Formula: C113H173BN12O38S4
• Molecular Weight: 2446.75 g/mol
• Exact Mass: 2445.09
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CN[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)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@@H]1COB([C@@H](C)CC(C)C)O1)C(=O)N[C@@H](CNC(=O)CCSSCCOC(=O)O[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC)C(=O)N[C@@H](CSSCc1cnc(C(=O)N[C@@H](Cc2ccccc2)C(C)=O)cn1)C(=O)O
• InChI: InChI=1S/C113H173BN12O38S4/c1-61(2)44-69(10)114-160-58-91(164-114)100(143)98(141)86(132)56-120-93(135)37-33-76(122-105(146)77(34-38-95(137)138)121-104(145)75(115-12)32-36-92(134)119-55-85(131)97(140)99(142)87(133)57-127)106(147)124-80(108(149)125-81(110(151)152)60-168-167-59-73-52-117-79(53-116-73)107(148)123-78(70(11)128)48-71-26-20-17-21-27-71)54-118-94(136)39-42-165-166-43-41-159-112(154)162-101-67(8)46-64(5)84(130)51-89(65(6)47-72-30-35-83(129)90(49-72)157-14)161-111(153)82-28-22-23-40-126(82)109(150)103(144)113(155)68(9)29-31-74(163-113)50-88(156-13)63(4)25-19-16-18-24-62(3)45-66(7)96(139)102(101)158-15/h16-21,24-27,46,52-53,61-62,64-66,68-69,72,74-78,80-83,85-91,97-102,115,127,129,131-133,140-143,155H,22-23,28-45,47-51,54-60H2,1-15H3,(H,118,136)(H,119,134)(H,120,135)(H,121,145)(H,122,146)(H,123,148)(H,124,147)(H,125,149)(H,137,138)(H,151,152)/b19-16+,24-18-,63-25+,67-46+/t62-,64-,65-,66-,68-,69+,72+,74+,75+,76+,77+,78+,80+,81+,82+,83-,85+,86+,87-,88+,89+,90-,91+,97-,98-,99-,100-,101-,102+,113-/m1/s1
• InChIKey: HBMJFFYTRKOYRU-QSXAYXRVSA-N
• XLogP: 2.66
• TPSA: 753.31 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 43
• Rotatable Bonds: 59
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.75
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 90196277) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CN[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)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@@H]1COB([C@@H](C)CC(C)C)O1)C(=O)N[C@@H](CNC(=O)CCSSCCOC(=O)O[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC)C(=O)N[C@@H](CSSCc1cnc(C(=O)N[C@@H](Cc2ccccc2)C(C)=O)cn1)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HBMJFFYTRKOYRU-QSXAYXRVSA-N. The full InChI is InChI=1S/C113H173BN12O38S4/c1-61(2)44-69(10)114-160-58-91(164-114)100(143)98(141)86(132)56-120-93(135)37-33-76(122-105(146)77(34-38-95(137)138)121-104(145)75(115-12)32-36-92(134)119-55-85(131)97(140)99(142)87(133)57-127)106(147)124-80(108(149)125-81(110(151)152)60-168-167-59-73-52-117-79(53-116-73)107(148)123-78(70(11)128)48-71-26-20-17-21-27-71)54-118-94(136)39-42-165-166-43-41-159-112(154)162-101-67(8)46-64(5)84(130)51-89(65(6)47-72-30-35-83(129)90(49-72)157-14)161-111(153)82-28-22-23-40-126(82)109(150)103(144)113(155)68(9)29-31-74(163-113)50-88(156-13)63(4)25-19-16-18-24-62(3)45-66(7)96(139)102(101)158-15/h16-21,24-27,46,52-53,61-62,64-66,68-69,72,74-78,80-83,85-91,97-102,115,127,129,131-133,140-143,155H,22-23,28-45,47-51,54-60H2,1-15H3,(H,118,136)(H,119,134)(H,120,135)(H,121,145)(H,122,146)(H,123,148)(H,124,147)(H,125,149)(H,137,138)(H,151,152)/b19-16+,24-18-,63-25+,67-46+/t62-,64-,65-,66-,68-,69+,72+,74+,75+,76+,77+,78+,80+,81+,82+,83-,85+,86+,87-,88+,89+,90-,91+,97-,98-,99-,100-,101-,102+,113-/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2446.75 g/mol, XLogP of 2.66, 59 rotatable bonds, 21 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-[[5-[[(2S)-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrazin-2-yl]methyldisulfanyl]ethyl]amino]-3-[3-[2-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl]oxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(4S)-2-[(2S)-4-methylpentan-2-yl]-1,3,2-dioxaborolan-4-yl]butyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90196277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).