(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

C130H209N29O28 — CID 175928646

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic 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](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C130H209N29O28/c1-25-72(17)102(156-127(184)106(76(21)29-5)157-128(185)108(79(24)162)159-122(179)101(132)78(23)161)123(180)138-64-99(163)153-103(73(18)26-2)124(181)149-90(54-69(11)12)113(170)147-96(60-83-63-135-66-139-83)117(174)143-92(56-71(15)16)119(176)154-104(74(19)27-3)125(182)150-89(53-68(9)10)112(169)146-95(59-82-62-137-85-47-38-37-46-84(82)85)120(177)155-105(75(20)28-4)126(183)151-91(55-70(13)14)114(171)148-97(61-100(164)165)118(175)141-87(49-41-51-136-130(133)134)109(166)142-88(52-67(7)8)111(168)144-94(58-81-44-35-32-36-45-81)116(173)145-93(57-80-42-33-31-34-43-80)115(172)140-86(48-39-40-50-131)110(167)152-98(65-160)121(178)158-107(129(186)187)77(22)30-6/h31-38,42-47,62-63,66-79,86-98,101-108,137,160-162H,25-30,39-41,48-61,64-65,131-132H2,1-24H3,(H,135,139)(H,138,180)(H,140,172)(H,141,175)(H,142,166)(H,143,174)(H,144,168)(H,145,173)(H,146,169)(H,147,170)(H,148,171)(H,149,181)(H,150,182)(H,151,183)(H,152,167)(H,153,163)(H,154,176)(H,155,177)(H,156,184)(H,157,185)(H,158,178)(H,159,179)(H,164,165)(H,186,187)(H4,133,134,136)/t72-,73-,74-,75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-/m0/s1
InChIKeyZNYAEXIZWRHTOZ-KEOKRVSLSA-N
MW2626.28 g/mol
LogP0.51
Rot. Bonds86

About (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 175928646) has the molecular formula C130H209N29O28 and a molecular weight of 2626.28 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID175928646
Molecular FormulaC130H209N29O28
Molecular Weight2626.28 g/mol
Exact Mass2624.58
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic 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](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C130H209N29O28/c1-25-72(17)102(156-127(184)106(76(21)29-5)157-128(185)108(79(24)162)159-122(179)101(132)78(23)161)123(180)138-64-99(163)153-103(73(18)26-2)124(181)149-90(54-69(11)12)113(170)147-96(60-83-63-135-66-139-83)117(174)143-92(56-71(15)16)119(176)154-104(74(19)27-3)125(182)150-89(53-68(9)10)112(169)146-95(59-82-62-137-85-47-38-37-46-84(82)85)120(177)155-105(75(20)28-4)126(183)151-91(55-70(13)14)114(171)148-97(61-100(164)165)118(175)141-87(49-41-51-136-130(133)134)109(166)142-88(52-67(7)8)111(168)144-94(58-81-44-35-32-36-45-81)116(173)145-93(57-80-42-33-31-34-43-80)115(172)140-86(48-39-40-50-131)110(167)152-98(65-160)121(178)158-107(129(186)187)77(22)30-6/h31-38,42-47,62-63,66-79,86-98,101-108,137,160-162H,25-30,39-41,48-61,64-65,131-132H2,1-24H3,(H,135,139)(H,138,180)(H,140,172)(H,141,175)(H,142,166)(H,143,174)(H,144,168)(H,145,173)(H,146,169)(H,147,170)(H,148,171)(H,149,181)(H,150,182)(H,151,183)(H,152,167)(H,153,163)(H,154,176)(H,155,177)(H,156,184)(H,157,185)(H,158,178)(H,159,179)(H,164,165)(H,186,187)(H4,133,134,136)/t72-,73-,74-,75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-/m0/s1
InChIKeyZNYAEXIZWRHTOZ-KEOKRVSLSA-N
XLogP0.51
TPSA904.80 Ų
H-Bond Donors33
H-Bond Acceptors30
Rotatable Bonds86
Heavy Atoms187
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002626.28
LogP ≤ 50.51
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1030

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,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (CID 175928646) is (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic 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](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZNYAEXIZWRHTOZ-KEOKRVSLSA-N. The full InChI is InChI=1S/C130H209N29O28/c1-25-72(17)102(156-127(184)106(76(21)29-5)157-128(185)108(79(24)162)159-122(179)101(132)78(23)161)123(180)138-64-99(163)153-103(73(18)26-2)124(181)149-90(54-69(11)12)113(170)147-96(60-83-63-135-66-139-83)117(174)143-92(56-71(15)16)119(176)154-104(74(19)27-3)125(182)150-89(53-68(9)10)112(169)146-95(59-82-62-137-85-47-38-37-46-84(82)85)120(177)155-105(75(20)28-4)126(183)151-91(55-70(13)14)114(171)148-97(61-100(164)165)118(175)141-87(49-41-51-136-130(133)134)109(166)142-88(52-67(7)8)111(168)144-94(58-81-44-35-32-36-45-81)116(173)145-93(57-80-42-33-31-34-43-80)115(172)140-86(48-39-40-50-131)110(167)152-98(65-160)121(178)158-107(129(186)187)77(22)30-6/h31-38,42-47,62-63,66-79,86-98,101-108,137,160-162H,25-30,39-41,48-61,64-65,131-132H2,1-24H3,(H,135,139)(H,138,180)(H,140,172)(H,141,175)(H,142,166)(H,143,174)(H,144,168)(H,145,173)(H,146,169)(H,147,170)(H,148,171)(H,149,181)(H,150,182)(H,151,183)(H,152,167)(H,153,163)(H,154,176)(H,155,177)(H,156,184)(H,157,185)(H,158,178)(H,159,179)(H,164,165)(H,186,187)(H4,133,134,136)/t72-,73-,74-,75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 2626.28 g/mol, XLogP of 0.51, 86 rotatable bonds, 33 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 175928646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).