(2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid

C101H161N25O27S2 — CID 158140863

About (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid

(2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid (PubChem CID 158140863) has the molecular formula C101H161N25O27S2 and a molecular weight of 2221.68 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid
• PubChem CID: 158140863
• Molecular Formula: C101H161N25O27S2
• Molecular Weight: 2221.68 g/mol
• Exact Mass: 2220.14
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid
• SMILES: [H]/N=C(\N)NCCCC(CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)Cc1ccccc1)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCCN/C(N)=N/[H])C(=O)O
• InChI: InChI=1S/C101H161N25O27S2/c1-9-59(6)69(93(142)121-73(29-30-84(102)134)78(129)49-62(22-15-34-113-97(103)104)89(138)124-76(48-66-56-118-70-25-14-13-24-67(66)70)79(130)51-64(96(145)146)23-16-35-114-98(105)106)54-82(133)88(60(7)127)125-92(141)68(58(4)5)53-81(132)72(27-18-37-116-100(109)110)120-91(140)65(47-61-20-11-10-12-21-61)52-80(131)75(46-57(2)3)123-90(139)63(33-45-154-8)50-77(128)71(26-17-36-115-99(107)108)122-94(143)74(28-19-38-117-101(111)112)119-85(135)31-39-150-41-43-152-44-42-151-40-32-87(137)153-126-86(136)55-83(95(126)144)155(147,148)149/h10-14,20-21,24-25,56-60,62-65,68-69,71-76,83,88,118,127H,9,15-19,22-23,26-55H2,1-8H3,(H2,102,134)(H,119,135)(H,120,140)(H,121,142)(H,122,143)(H,123,139)(H,124,138)(H,125,141)(H,145,146)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)(H,147,148,149)/t59-,60+,62?,63+,64+,65+,68-,69-,71-,72-,73-,74-,75-,76-,83?,88-/m0/s1
• InChIKey: FTXOVPHUUHIOHX-CFZVKMFASA-N
• XLogP: -0.35
• TPSA: 877.77 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 31
• Rotatable Bonds: 82
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.68
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	31

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid (CID 158140863) is (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid is [H]/N=C(\N)NCCCC(CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCOCCOCCOCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)Cc1ccccc1)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCCN/C(N)=N/[H])C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid?

The InChIKey is FTXOVPHUUHIOHX-CFZVKMFASA-N. The full InChI is InChI=1S/C101H161N25O27S2/c1-9-59(6)69(93(142)121-73(29-30-84(102)134)78(129)49-62(22-15-34-113-97(103)104)89(138)124-76(48-66-56-118-70-25-14-13-24-67(66)70)79(130)51-64(96(145)146)23-16-35-114-98(105)106)54-82(133)88(60(7)127)125-92(141)68(58(4)5)53-81(132)72(27-18-37-116-100(109)110)120-91(140)65(47-61-20-11-10-12-21-61)52-80(131)75(46-57(2)3)123-90(139)63(33-45-154-8)50-77(128)71(26-17-36-115-99(107)108)122-94(143)74(28-19-38-117-101(111)112)119-85(135)31-39-150-41-43-152-44-42-151-40-32-87(137)153-126-86(136)55-83(95(126)144)155(147,148)149/h10-14,20-21,24-25,56-60,62-65,68-69,71-76,83,88,118,127H,9,15-19,22-23,26-55H2,1-8H3,(H2,102,134)(H,119,135)(H,120,140)(H,121,142)(H,122,143)(H,123,139)(H,124,138)(H,125,141)(H,145,146)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)(H,147,148,149)/t59-,60+,62?,63+,64+,65+,68-,69-,71-,72-,73-,74-,75-,76-,83?,88-/m0/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid?

(2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid has a molecular weight of 2221.68 g/mol, XLogP of -0.35, 82 rotatable bonds, 27 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2S,5S)-8-carbamimidamido-5-[[(2S)-5-carbamimidamido-2-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-8-carbamimidamido-4-oxo-2-propan-2-yloctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-2-(3-carbamimidamidopropyl)-4,8-dioxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(1H-indol-3-yl)-4-oxohexanoic acid is sourced from PubChem (CID 158140863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).