(4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C117H192N34O37S2 — CID 155513752

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155513752) has the molecular formula C117H192N34O37S2 and a molecular weight of 2731.16 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155513752
• Molecular Formula: C117H192N34O37S2
• Molecular Weight: 2731.16 g/mol
• Exact Mass: 2729.36
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C117H192N34O37S2/c1-15-58(9)92(133-63(14)152)114(187)144-76(34-42-91(165)166)108(181)150-82-54-190-52-65-23-19-22-64(49-65)51-189-53-81(149-101(174)68(26-21-45-129-117(126)127)143-115(188)93(59(10)16-2)151-111(184)79(48-57(7)8)147-113(82)186)112(185)132-62(13)96(169)134-69(27-35-83(119)153)102(175)140-74(32-40-89(161)162)106(179)138-70(28-36-84(120)154)103(176)137-71(29-37-85(121)155)104(177)141-73(31-39-88(159)160)105(178)135-66(24-17-18-43-118)100(173)148-80(50-86(122)156)110(183)142-72(30-38-87(157)158)98(171)131-60(11)95(168)130-61(12)97(170)146-78(47-56(5)6)109(182)136-67(25-20-44-128-116(124)125)99(172)139-75(33-41-90(163)164)107(180)145-77(94(123)167)46-55(3)4/h19,22-23,49,55-62,66-82,92-93H,15-18,20-21,24-48,50-54,118H2,1-14H3,(H2,119,153)(H2,120,154)(H2,121,155)(H2,122,156)(H2,123,167)(H,130,168)(H,131,171)(H,132,185)(H,133,152)(H,134,169)(H,135,178)(H,136,182)(H,137,176)(H,138,179)(H,139,172)(H,140,175)(H,141,177)(H,142,183)(H,143,188)(H,144,187)(H,145,180)(H,146,170)(H,147,186)(H,148,173)(H,149,174)(H,150,181)(H,151,184)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H4,124,125,128)(H4,126,127,129)/t58-,59-,60-,61-,62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,92-,93-/m0/s1
• InChIKey: OPCKOXRXEHKVJT-DAGBYVGCSA-N
• XLogP: -9.72
• TPSA: 1191.97 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 37
• Rotatable Bonds: 84
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2731.16
LogP ≤ 5	-9.72
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 155513752) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OPCKOXRXEHKVJT-DAGBYVGCSA-N. The full InChI is InChI=1S/C117H192N34O37S2/c1-15-58(9)92(133-63(14)152)114(187)144-76(34-42-91(165)166)108(181)150-82-54-190-52-65-23-19-22-64(49-65)51-189-53-81(149-101(174)68(26-21-45-129-117(126)127)143-115(188)93(59(10)16-2)151-111(184)79(48-57(7)8)147-113(82)186)112(185)132-62(13)96(169)134-69(27-35-83(119)153)102(175)140-74(32-40-89(161)162)106(179)138-70(28-36-84(120)154)103(176)137-71(29-37-85(121)155)104(177)141-73(31-39-88(159)160)105(178)135-66(24-17-18-43-118)100(173)148-80(50-86(122)156)110(183)142-72(30-38-87(157)158)98(171)131-60(11)95(168)130-61(12)97(170)146-78(47-56(5)6)109(182)136-67(25-20-44-128-116(124)125)99(172)139-75(33-41-90(163)164)107(180)145-77(94(123)167)46-55(3)4/h19,22-23,49,55-62,66-82,92-93H,15-18,20-21,24-48,50-54,118H2,1-14H3,(H2,119,153)(H2,120,154)(H2,121,155)(H2,122,156)(H2,123,167)(H,130,168)(H,131,171)(H,132,185)(H,133,152)(H,134,169)(H,135,178)(H,136,182)(H,137,176)(H,138,179)(H,139,172)(H,140,175)(H,141,177)(H,142,183)(H,143,188)(H,144,187)(H,145,180)(H,146,170)(H,147,186)(H,148,173)(H,149,174)(H,150,181)(H,151,184)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H4,124,125,128)(H4,126,127,129)/t58-,59-,60-,61-,62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,92-,93-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2731.16 g/mol, XLogP of -9.72, 84 rotatable bonds, 39 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(5R,8S,11S,14S,17R)-17-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-11-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-14-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155513752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).