(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid

C106H164N26O34 — CID 175820501

IUPAC(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(O)cc1)NC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C106H164N26O34/c1-17-53(5)80(96(159)114-55(7)83(146)118-68(43-52(3)4)86(149)120-71(47-78(142)143)88(151)117-63(28-24-42-112-103(109)110)93(156)130-104(10,11)100(164)115-56(8)84(147)116-65(37-39-75(108)138)94(157)131-106(14,15)102(166)126-66(99(162)163)27-22-23-41-107)129-92(155)74(51-134)123-87(150)69(46-60-31-35-62(137)36-32-60)119-89(152)72(48-79(144)145)121-91(154)73(50-133)124-97(160)81(54(6)18-2)128-90(153)70(45-58-25-20-19-21-26-58)122-98(161)82(57(9)135)127-76(139)49-113-85(148)64(38-40-77(140)141)125-101(165)105(12,13)132-95(158)67(111-16)44-59-29-33-61(136)34-30-59/h19-21,25-26,29-36,52-57,63-74,80-82,111,133-137H,17-18,22-24,27-28,37-51,107H2,1-16H3,(H2,108,138)(H,113,148)(H,114,159)(H,115,164)(H,116,147)(H,117,151)(H,118,146)(H,119,152)(H,120,149)(H,121,154)(H,122,161)(H,123,150)(H,124,160)(H,125,165)(H,126,166)(H,127,139)(H,128,153)(H,129,155)(H,130,156)(H,131,157)(H,132,158)(H,140,141)(H,142,143)(H,144,145)(H,162,163)(H4,109,110,112)/t53-,54-,55-,56-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,80-,81-,82-/m0/s1
InChIKeyAEHJYNOWSPWEDW-GEWOIUBQSA-N
MW2346.63 g/mol
LogP-8.63
Rot. Bonds75

About (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid (PubChem CID 175820501) has the molecular formula C106H164N26O34 and a molecular weight of 2346.63 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
PubChem CID175820501
Molecular FormulaC106H164N26O34
Molecular Weight2346.63 g/mol
Exact Mass2345.19
IUPAC Name(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(O)cc1)NC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C106H164N26O34/c1-17-53(5)80(96(159)114-55(7)83(146)118-68(43-52(3)4)86(149)120-71(47-78(142)143)88(151)117-63(28-24-42-112-103(109)110)93(156)130-104(10,11)100(164)115-56(8)84(147)116-65(37-39-75(108)138)94(157)131-106(14,15)102(166)126-66(99(162)163)27-22-23-41-107)129-92(155)74(51-134)123-87(150)69(46-60-31-35-62(137)36-32-60)119-89(152)72(48-79(144)145)121-91(154)73(50-133)124-97(160)81(54(6)18-2)128-90(153)70(45-58-25-20-19-21-26-58)122-98(161)82(57(9)135)127-76(139)49-113-85(148)64(38-40-77(140)141)125-101(165)105(12,13)132-95(158)67(111-16)44-59-29-33-61(136)34-30-59/h19-21,25-26,29-36,52-57,63-74,80-82,111,133-137H,17-18,22-24,27-28,37-51,107H2,1-16H3,(H2,108,138)(H,113,148)(H,114,159)(H,115,164)(H,116,147)(H,117,151)(H,118,146)(H,119,152)(H,120,149)(H,121,154)(H,122,161)(H,123,150)(H,124,160)(H,125,165)(H,126,166)(H,127,139)(H,128,153)(H,129,155)(H,130,156)(H,131,157)(H,132,158)(H,140,141)(H,142,143)(H,144,145)(H,162,163)(H4,109,110,112)/t53-,54-,55-,56-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,80-,81-,82-/m0/s1
InChIKeyAEHJYNOWSPWEDW-GEWOIUBQSA-N
XLogP-8.63
TPSA975.39 Ų
H-Bond Donors35
H-Bond Acceptors33
Rotatable Bonds75
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002346.63
LogP ≤ 5-8.63
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1033

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'}

Analyze (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid (CID 175820501) is (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(O)cc1)NC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
The InChIKey is AEHJYNOWSPWEDW-GEWOIUBQSA-N. The full InChI is InChI=1S/C106H164N26O34/c1-17-53(5)80(96(159)114-55(7)83(146)118-68(43-52(3)4)86(149)120-71(47-78(142)143)88(151)117-63(28-24-42-112-103(109)110)93(156)130-104(10,11)100(164)115-56(8)84(147)116-65(37-39-75(108)138)94(157)131-106(14,15)102(166)126-66(99(162)163)27-22-23-41-107)129-92(155)74(51-134)123-87(150)69(46-60-31-35-62(137)36-32-60)119-89(152)72(48-79(144)145)121-91(154)73(50-133)124-97(160)81(54(6)18-2)128-90(153)70(45-58-25-20-19-21-26-58)122-98(161)82(57(9)135)127-76(139)49-113-85(148)64(38-40-77(140)141)125-101(165)105(12,13)132-95(158)67(111-16)44-59-29-33-61(136)34-30-59/h19-21,25-26,29-36,52-57,63-74,80-82,111,133-137H,17-18,22-24,27-28,37-51,107H2,1-16H3,(H2,108,138)(H,113,148)(H,114,159)(H,115,164)(H,116,147)(H,117,151)(H,118,146)(H,119,152)(H,120,149)(H,121,154)(H,122,161)(H,123,150)(H,124,160)(H,125,165)(H,126,166)(H,127,139)(H,128,153)(H,129,155)(H,130,156)(H,131,157)(H,132,158)(H,140,141)(H,142,143)(H,144,145)(H,162,163)(H4,109,110,112)/t53-,54-,55-,56-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,80-,81-,82-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid has a molecular weight of 2346.63 g/mol, XLogP of -8.63, 75 rotatable bonds, 35 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175820501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).