(4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C125H188N30O40S — CID 162130224

About (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 162130224) has the molecular formula C125H188N30O40S and a molecular weight of 2783.12 g/mol. Its IUPAC name is (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 162130224
• Molecular Formula: C125H188N30O40S
• Molecular Weight: 2783.12 g/mol
• Exact Mass: 2781.33
• IUPAC Name: (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NN[C@@H](CC(N)=O)C(=O)C(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)C(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCN1C(=O)CC(SCCOCCOC)C1=O)CNCC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(C)=O
• InChI: InChI=1S/C125H188N30O40S/c1-66(2)52-83(70(7)158)142-118(187)90(63-156)148-107(176)68(5)136-115(184)86(54-71-25-29-75(159)30-26-71)146-117(186)87(55-72-27-31-76(160)32-28-72)145-114(183)81(21-14-43-134-125(128)129)150-151-85(57-97(127)162)105(174)104(173)84(53-67(3)4)143-112(181)78(33-36-100(165)166)138-111(180)79(34-37-101(167)168)139-120(189)94-24-17-46-154(94)123(192)91(64-157)149-108(177)69(6)137-116(185)88(58-103(171)172)144-109(178)73(18-10-12-41-133-98(163)39-47-155-99(164)59-96(124(155)193)196-51-50-195-49-48-194-8)60-130-62-95(161)106(175)92-22-15-44-152(92)122(191)89(56-74-61-131-65-135-74)147-113(182)80(35-38-102(169)170)140-119(188)93-23-16-45-153(93)121(190)82(19-9-11-40-126)141-110(179)77-20-13-42-132-77/h25-32,61,65-69,73,77-94,96,130,132,150-151,156-157,159-160H,9-24,33-60,62-64,126H2,1-8H3,(H2,127,162)(H,131,135)(H,133,163)(H,136,184)(H,137,185)(H,138,180)(H,139,189)(H,140,188)(H,141,179)(H,142,187)(H,143,181)(H,144,178)(H,145,183)(H,146,186)(H,147,182)(H,148,176)(H,149,177)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H4,128,129,134)/t68-,69?,73+,77-,78?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,96?/m0/s1
• InChIKey: SEYNNLRKTYWWCE-IRSQHAHNSA-N
• XLogP: -9.08
• TPSA: 1076.55 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 44
• Rotatable Bonds: 92
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2783.12
LogP ≤ 5	-9.08
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 162130224) is (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NN[C@@H](CC(N)=O)C(=O)C(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)C(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCN1C(=O)CC(SCCOCCOC)C1=O)CNCC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(C)=O.

What is the InChIKey of (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is SEYNNLRKTYWWCE-IRSQHAHNSA-N. The full InChI is InChI=1S/C125H188N30O40S/c1-66(2)52-83(70(7)158)142-118(187)90(63-156)148-107(176)68(5)136-115(184)86(54-71-25-29-75(159)30-26-71)146-117(186)87(55-72-27-31-76(160)32-28-72)145-114(183)81(21-14-43-134-125(128)129)150-151-85(57-97(127)162)105(174)104(173)84(53-67(3)4)143-112(181)78(33-36-100(165)166)138-111(180)79(34-37-101(167)168)139-120(189)94-24-17-46-154(94)123(192)91(64-157)149-108(177)69(6)137-116(185)88(58-103(171)172)144-109(178)73(18-10-12-41-133-98(163)39-47-155-99(164)59-96(124(155)193)196-51-50-195-49-48-194-8)60-130-62-95(161)106(175)92-22-15-44-152(92)122(191)89(56-74-61-131-65-135-74)147-113(182)80(35-38-102(169)170)140-119(188)93-23-16-45-153(93)121(190)82(19-9-11-40-126)141-110(179)77-20-13-42-132-77/h25-32,61,65-69,73,77-94,96,130,132,150-151,156-157,159-160H,9-24,33-60,62-64,126H2,1-8H3,(H2,127,162)(H,131,135)(H,133,163)(H,136,184)(H,137,185)(H,138,180)(H,139,189)(H,140,188)(H,141,179)(H,142,187)(H,143,181)(H,144,178)(H,145,183)(H,146,186)(H,147,182)(H,148,176)(H,149,177)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H4,128,129,134)/t68-,69?,73+,77-,78?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,96?/m0/s1.

What are the key properties of (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 2783.12 g/mol, XLogP of -9.08, 92 rotatable bonds, 33 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[1-[[(4S,7S)-9-amino-7-[2-[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]hydrazinyl]-2-methyl-5,6,9-trioxononan-4-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[[3-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,3-dioxopropyl]amino]methyl]-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162130224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).