(2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C170H218N33O35S4+ — CID 158290704

About (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

(2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 158290704) has the molecular formula C170H218N33O35S4+ and a molecular weight of 3412.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 158290704
• Molecular Formula: C170H218N33O35S4+
• Molecular Weight: 3412.08 g/mol
• Exact Mass: 3409.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@@H]1CSSC[C@H](C)C(=O)N2CCC[C@H]2[C@H](O)N[C@@H](Cc2ccc(O)cc2)[C@@H](O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(N)=O.CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1ncc[nH]1)N[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C54H57N9O9S.C53H62N10O10S.C51H77N11O11S2.C12H21N3O5/c1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-55-49(68)40(21-23-47(66)67)60-51(70)42(25-30-29-57-39-12-9-8-11-34(30)39)61-50(69)41(20-22-45(54)64)59-46(65)13-7-6-10-24-56-53(74)58-31-14-17-35(38(26-31)52(71)72)48-36-18-15-32(62(2)3)27-43(36)73-44-28-33(63(4)5)16-19-37(44)48;1-6-28(4)43(50(72)57-35(44(53)66)17-18-41(52)64)61-47(69)38(22-31-23-54-34-11-8-7-10-33(31)34)58-48(70)39-26-75-74-25-29(5)51(73)62-19-9-12-40(62)49(71)59-37(21-30-13-15-32(63)16-14-30)45(67)55-24-42(65)56-36(20-27(2)3)46(68)60-39;1-6(2)4-9(14-7(3)16)12(20)15-8(11(13)19)5-10(17)18/h2,4-5,7-8,10-13,15-20,22-23,26-28,30,36,41-44,51,59,63-64,68H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,70,71)(H2,58,60,73);8-9,11-12,14-19,26-29,40-42,57H,6-7,10,13,20-25H2,1-5H3,(H9,54,55,56,59,60,61,64,65,66,67,68,69,70,71,72,74);7-8,10-11,13-16,23,27-29,33-40,43,45,49,54-55,59,63,67,71H,6,9,12,17-22,24-26H2,1-5H3,(H2,52,64)(H2,53,66)(H,56,65)(H,57,72)(H,58,70)(H,60,68)(H,61,69);6,8-9H,4-5H2,1-3H3,(H2,13,19)(H,14,16)(H,15,20)(H,17,18)/p+1/t36?,41?,42-,43-,44-,51+;40-,41-,42-;28?,29-,33?,34?,35-,36-,37-,38-,39-,40-,43-,45+,49-;8-,9-/m0000/s1
• InChIKey: RQKJFBPQTPTZRW-MZVSBHBTSA-O
• XLogP: 7.28
• TPSA: 1052.76 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 42
• Rotatable Bonds: 72
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3412.08
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 158290704) is (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@@H]1CSSC[C@H](C)C(=O)N2CCC[C@H]2[C@H](O)N[C@@H](Cc2ccc(O)cc2)[C@@H](O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(N)=O.CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1ncc[nH]1)N[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is RQKJFBPQTPTZRW-MZVSBHBTSA-O. The full InChI is InChI=1S/C54H57N9O9S.C53H62N10O10S.C51H77N11O11S2.C12H21N3O5/c1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-55-49(68)40(21-23-47(66)67)60-51(70)42(25-30-29-57-39-12-9-8-11-34(30)39)61-50(69)41(20-22-45(54)64)59-46(65)13-7-6-10-24-56-53(74)58-31-14-17-35(38(26-31)52(71)72)48-36-18-15-32(62(2)3)27-43(36)73-44-28-33(63(4)5)16-19-37(44)48;1-6-28(4)43(50(72)57-35(44(53)66)17-18-41(52)64)61-47(69)38(22-31-23-54-34-11-8-7-10-33(31)34)58-48(70)39-26-75-74-25-29(5)51(73)62-19-9-12-40(62)49(71)59-37(21-30-13-15-32(63)16-14-30)45(67)55-24-42(65)56-36(20-27(2)3)46(68)60-39;1-6(2)4-9(14-7(3)16)12(20)15-8(11(13)19)5-10(17)18/h2,4-5,7-8,10-13,15-20,22-23,26-28,30,36,41-44,51,59,63-64,68H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,70,71)(H2,58,60,73);8-9,11-12,14-19,26-29,40-42,57H,6-7,10,13,20-25H2,1-5H3,(H9,54,55,56,59,60,61,64,65,66,67,68,69,70,71,72,74);7-8,10-11,13-16,23,27-29,33-40,43,45,49,54-55,59,63,67,71H,6,9,12,17-22,24-26H2,1-5H3,(H2,52,64)(H2,53,66)(H,56,65)(H,57,72)(H,58,70)(H,60,68)(H,61,69);6,8-9H,4-5H2,1-3H3,(H2,13,19)(H,14,16)(H,15,20)(H,17,18)/p+1/t36?,41?,42-,43-,44-,51+;40-,41-,42-;28?,29-,33?,34?,35-,36-,37-,38-,39-,40-,43-,45+,49-;8-,9-/m0000/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

(2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 3412.08 g/mol, XLogP of 7.28, 72 rotatable bonds, 38 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 158290704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).