(3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C126H165N23O46S5 — CID 162011411

About (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 162011411) has the molecular formula C126H165N23O46S5 and a molecular weight of 2898.16 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 162011411
• Molecular Formula: C126H165N23O46S5
• Molecular Weight: 2898.16 g/mol
• Exact Mass: 2895.99
• IUPAC Name: (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CC[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)NC.CCCC(=O)OCC(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)NNC(=O)OCCSSCCC(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)NC2CC(O[C@H]3C[C@](O)(C(=O)CO)C(O)c4cc5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C89H121N11O31S5.C37H44N12O15/c1-11-16-68(108)128-40-55(76(111)73(44(5)12-2)97-84(119)61-18-13-14-25-100(61)9)52(43(3)4)34-63(130-47(8)102)85-95-59(41-132-85)83(118)92-49(32-48-20-22-50(103)23-21-48)31-45(6)80(115)98-99-88(123)127-27-29-134-133-28-24-66(105)91-38-56(90)81(116)93-58(35-67(106)107)82(117)94-60(86(120)121)42-136-135-30-26-126-87(122)96-57-36-69(129-46(7)74(57)109)131-64-37-89(124,65(104)39-101)79(114)54-33-53-72(78(113)71(54)64)77(112)70-51(75(53)110)17-15-19-62(70)125-10;1-3-4-19(32(59)47-23(13-27(55)56)34(61)46-21(11-25(51)52)31(58)39-2)44-33(60)22(12-26(53)54)43-24(50)10-9-20(36(63)64)45-30(57)16-5-7-17(8-6-16)40-14-18-15-41-29-28(42-18)35(62)49-37(38)48-29/h15,17,19-23,33,41,43-46,49,52,55-58,60-61,63-64,69,73-74,79,101,103,109,113-114,124H,11-14,16,18,24-32,34-40,42,90H2,1-10H3,(H,91,105)(H,92,118)(H,93,116)(H,94,117)(H,96,122)(H,97,119)(H,98,115)(H,99,123)(H,106,107)(H,120,121);3,5-8,15,19-23,40H,1,4,9-14H2,2H3,(H,39,58)(H,43,50)(H,44,60)(H,45,57)(H,46,61)(H,47,59)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H3,38,41,48,49,62)/t44?,45-,46?,49+,52+,55?,56-,57?,58-,60-,61+,63+,64-,69?,73-,74?,79?,89-;19-,20-,21-,22-,23-/m00/s1
• InChIKey: YTNJZSJXANDCIY-UHJBXPOMSA-N
• XLogP: 1.03
• TPSA: 1071.34 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 53
• Rotatable Bonds: 76
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2898.16
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 162011411) is (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C=CC[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)NC.CCCC(=O)OCC(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)NNC(=O)OCCSSCCC(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)NC2CC(O[C@H]3C[C@](O)(C(=O)CO)C(O)c4cc5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C(=O)O)cs1)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YTNJZSJXANDCIY-UHJBXPOMSA-N. The full InChI is InChI=1S/C89H121N11O31S5.C37H44N12O15/c1-11-16-68(108)128-40-55(76(111)73(44(5)12-2)97-84(119)61-18-13-14-25-100(61)9)52(43(3)4)34-63(130-47(8)102)85-95-59(41-132-85)83(118)92-49(32-48-20-22-50(103)23-21-48)31-45(6)80(115)98-99-88(123)127-27-29-134-133-28-24-66(105)91-38-56(90)81(116)93-58(35-67(106)107)82(117)94-60(86(120)121)42-136-135-30-26-126-87(122)96-57-36-69(129-46(7)74(57)109)131-64-37-89(124,65(104)39-101)79(114)54-33-53-72(78(113)71(54)64)77(112)70-51(75(53)110)17-15-19-62(70)125-10;1-3-4-19(32(59)47-23(13-27(55)56)34(61)46-21(11-25(51)52)31(58)39-2)44-33(60)22(12-26(53)54)43-24(50)10-9-20(36(63)64)45-30(57)16-5-7-17(8-6-16)40-14-18-15-41-29-28(42-18)35(62)49-37(38)48-29/h15,17,19-23,33,41,43-46,49,52,55-58,60-61,63-64,69,73-74,79,101,103,109,113-114,124H,11-14,16,18,24-32,34-40,42,90H2,1-10H3,(H,91,105)(H,92,118)(H,93,116)(H,94,117)(H,96,122)(H,97,119)(H,98,115)(H,99,123)(H,106,107)(H,120,121);3,5-8,15,19-23,40H,1,4,9-14H2,2H3,(H,39,58)(H,43,50)(H,44,60)(H,45,57)(H,46,61)(H,47,59)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H3,38,41,48,49,62)/t44?,45-,46?,49+,52+,55?,56-,57?,58-,60-,61+,63+,64-,69?,73-,74?,79?,89-;19-,20-,21-,22-,23-/m00/s1.

What are the key properties of (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2898.16 g/mol, XLogP of 1.03, 76 rotatable bonds, 30 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-3-[3-[2-[[[(2S,4R)-4-[[2-[(1R,3R,6S)-1-acetyloxy-4-(butanoyloxymethyl)-7-methyl-6-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propanoylamino]-2-aminopropanoyl]amino]-4-[[(1R)-1-carboxy-2-[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-4-oxobutanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162011411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).