(2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C135H230N34O34 — CID 127037863

IUPAC(2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C135H230N34O34/c1-22-76(15)106(162-100(174)65-140)128(196)158-95(64-84-44-30-27-31-45-84)133(201)169-59-41-51-99(169)125(193)166-108(78(17)24-3)130(198)157-94(63-83-42-28-26-29-43-83)119(187)146-80(19)111(179)150-88(48-34-38-56-138)115(183)155-92(61-72(7)8)120(188)154-91(60-71(5)6)114(182)145-67-102(176)148-86(47-33-37-55-137)116(184)164-105(75(13)14)127(195)167-109(79(18)25-4)129(197)152-89(49-35-39-57-139)118(186)163-104(74(11)12)126(194)147-81(20)112(180)159-96(68-170)124(192)160-97(69-171)123(191)156-93(62-73(9)10)121(189)165-107(77(16)23-2)131(199)161-98(70-172)122(190)151-85(46-32-36-54-136)113(181)144-66-101(175)149-87(50-40-58-143-135(141)142)117(185)168-110(82(21)173)132(200)153-90(134(202)203)52-53-103(177)178/h26-31,42-45,71-82,85-99,104-110,170-173H,22-25,32-41,46-70,136-140H2,1-21H3,(H,144,181)(H,145,182)(H,146,187)(H,147,194)(H,148,176)(H,149,175)(H,150,179)(H,151,190)(H,152,197)(H,153,200)(H,154,188)(H,155,183)(H,156,191)(H,157,198)(H,158,196)(H,159,180)(H,160,192)(H,161,199)(H,162,174)(H,163,186)(H,164,184)(H,165,189)(H,166,193)(H,167,195)(H,168,185)(H,177,178)(H,202,203)(H4,141,142,143)/t76-,77-,78-,79-,80-,81-,82+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-,107-,108-,109-,110?/m0/s1
InChIKeyUEZTZGNYSAAKDD-VJRQGQKWSA-N
MW2873.53 g/mol
LogP-7.43
Rot. Bonds99

About (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 127037863) has the molecular formula C135H230N34O34 and a molecular weight of 2873.53 g/mol. Its IUPAC name is (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID127037863
Molecular FormulaC135H230N34O34
Molecular Weight2873.53 g/mol
Exact Mass2871.73
IUPAC Name(2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C135H230N34O34/c1-22-76(15)106(162-100(174)65-140)128(196)158-95(64-84-44-30-27-31-45-84)133(201)169-59-41-51-99(169)125(193)166-108(78(17)24-3)130(198)157-94(63-83-42-28-26-29-43-83)119(187)146-80(19)111(179)150-88(48-34-38-56-138)115(183)155-92(61-72(7)8)120(188)154-91(60-71(5)6)114(182)145-67-102(176)148-86(47-33-37-55-137)116(184)164-105(75(13)14)127(195)167-109(79(18)25-4)129(197)152-89(49-35-39-57-139)118(186)163-104(74(11)12)126(194)147-81(20)112(180)159-96(68-170)124(192)160-97(69-171)123(191)156-93(62-73(9)10)121(189)165-107(77(16)23-2)131(199)161-98(70-172)122(190)151-85(46-32-36-54-136)113(181)144-66-101(175)149-87(50-40-58-143-135(141)142)117(185)168-110(82(21)173)132(200)153-90(134(202)203)52-53-103(177)178/h26-31,42-45,71-82,85-99,104-110,170-173H,22-25,32-41,46-70,136-140H2,1-21H3,(H,144,181)(H,145,182)(H,146,187)(H,147,194)(H,148,176)(H,149,175)(H,150,179)(H,151,190)(H,152,197)(H,153,200)(H,154,188)(H,155,183)(H,156,191)(H,157,198)(H,158,196)(H,159,180)(H,160,192)(H,161,199)(H,162,174)(H,163,186)(H,164,184)(H,165,189)(H,166,193)(H,167,195)(H,168,185)(H,177,178)(H,202,203)(H4,141,142,143)/t76-,77-,78-,79-,80-,81-,82+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-,107-,108-,109-,110?/m0/s1
InChIKeyUEZTZGNYSAAKDD-VJRQGQKWSA-N
XLogP-7.43
TPSA1095.33 Ų
H-Bond Donors39
H-Bond Acceptors38
Rotatable Bonds99
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002873.53
LogP ≤ 5-7.43
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1038

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)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 127037863) is (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is UEZTZGNYSAAKDD-VJRQGQKWSA-N. The full InChI is InChI=1S/C135H230N34O34/c1-22-76(15)106(162-100(174)65-140)128(196)158-95(64-84-44-30-27-31-45-84)133(201)169-59-41-51-99(169)125(193)166-108(78(17)24-3)130(198)157-94(63-83-42-28-26-29-43-83)119(187)146-80(19)111(179)150-88(48-34-38-56-138)115(183)155-92(61-72(7)8)120(188)154-91(60-71(5)6)114(182)145-67-102(176)148-86(47-33-37-55-137)116(184)164-105(75(13)14)127(195)167-109(79(18)25-4)129(197)152-89(49-35-39-57-139)118(186)163-104(74(11)12)126(194)147-81(20)112(180)159-96(68-170)124(192)160-97(69-171)123(191)156-93(62-73(9)10)121(189)165-107(77(16)23-2)131(199)161-98(70-172)122(190)151-85(46-32-36-54-136)113(181)144-66-101(175)149-87(50-40-58-143-135(141)142)117(185)168-110(82(21)173)132(200)153-90(134(202)203)52-53-103(177)178/h26-31,42-45,71-82,85-99,104-110,170-173H,22-25,32-41,46-70,136-140H2,1-21H3,(H,144,181)(H,145,182)(H,146,187)(H,147,194)(H,148,176)(H,149,175)(H,150,179)(H,151,190)(H,152,197)(H,153,200)(H,154,188)(H,155,183)(H,156,191)(H,157,198)(H,158,196)(H,159,180)(H,160,192)(H,161,199)(H,162,174)(H,163,186)(H,164,184)(H,165,189)(H,166,193)(H,167,195)(H,168,185)(H,177,178)(H,202,203)(H4,141,142,143)/t76-,77-,78-,79-,80-,81-,82+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-,107-,108-,109-,110?/m0/s1.
What are the key properties of (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
(2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 2873.53 g/mol, XLogP of -7.43, 99 rotatable bonds, 39 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 127037863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).