(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid

C97H172N38O29 — CID 175899995

IUPAC(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O
InChIInChI=1S/C97H172N38O29/c1-15-45(11)71(132-82(152)55(34-41(3)4)124-75(145)49(98)35-63(100)139)89(159)133-72(46(12)16-2)90(160)134-73(48(14)137)91(161)131-69(43(7)8)87(157)121-53(24-19-31-115-96(109)110)92(162)135-33-21-26-61(135)85(155)117-47(13)74(144)123-56(36-64(101)140)79(149)119-52(27-28-62(99)138)78(148)118-50(22-17-29-113-94(105)106)76(146)125-57(37-65(102)141)80(150)127-59(39-67(104)143)83(153)129-70(44(9)10)88(158)130-68(42(5)6)86(156)120-51(23-18-30-114-95(107)108)77(147)126-58(38-66(103)142)81(151)128-60(40-136)84(154)122-54(93(163)164)25-20-32-116-97(111)112/h41-61,68-73,136-137H,15-40,98H2,1-14H3,(H2,99,138)(H2,100,139)(H2,101,140)(H2,102,141)(H2,103,142)(H2,104,143)(H,117,155)(H,118,148)(H,119,149)(H,120,156)(H,121,157)(H,122,154)(H,123,144)(H,124,145)(H,125,146)(H,126,147)(H,127,150)(H,128,151)(H,129,153)(H,130,158)(H,131,161)(H,132,152)(H,133,159)(H,134,160)(H,163,164)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)(H4,111,112,116)/t45-,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyUEEHLHAGXXXOPE-PEIHJCJZSA-N
MW2334.68 g/mol
LogP-15.69
Rot. Bonds78

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175899995) has the molecular formula C97H172N38O29 and a molecular weight of 2334.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid
PubChem CID175899995
Molecular FormulaC97H172N38O29
Molecular Weight2334.68 g/mol
Exact Mass2333.32
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O
InChIInChI=1S/C97H172N38O29/c1-15-45(11)71(132-82(152)55(34-41(3)4)124-75(145)49(98)35-63(100)139)89(159)133-72(46(12)16-2)90(160)134-73(48(14)137)91(161)131-69(43(7)8)87(157)121-53(24-19-31-115-96(109)110)92(162)135-33-21-26-61(135)85(155)117-47(13)74(144)123-56(36-64(101)140)79(149)119-52(27-28-62(99)138)78(148)118-50(22-17-29-113-94(105)106)76(146)125-57(37-65(102)141)80(150)127-59(39-67(104)143)83(153)129-70(44(9)10)88(158)130-68(42(5)6)86(156)120-51(23-18-30-114-95(107)108)77(147)126-58(38-66(103)142)81(151)128-60(40-136)84(154)122-54(93(163)164)25-20-32-116-97(111)112/h41-61,68-73,136-137H,15-40,98H2,1-14H3,(H2,99,138)(H2,100,139)(H2,101,140)(H2,102,141)(H2,103,142)(H2,104,143)(H,117,155)(H,118,148)(H,119,149)(H,120,156)(H,121,157)(H,122,154)(H,123,144)(H,124,145)(H,125,146)(H,126,147)(H,127,150)(H,128,151)(H,129,153)(H,130,158)(H,131,161)(H,132,152)(H,133,159)(H,134,160)(H,163,164)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)(H4,111,112,116)/t45-,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyUEEHLHAGXXXOPE-PEIHJCJZSA-N
XLogP-15.69
TPSA1154.03 Ų
H-Bond Donors40
H-Bond Acceptors33
Rotatable Bonds78
Heavy Atoms164
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002334.68
LogP ≤ 5-15.69
H-Bond Donors ≤ 540
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)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid (CID 175899995) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid?
The InChIKey is UEEHLHAGXXXOPE-PEIHJCJZSA-N. The full InChI is InChI=1S/C97H172N38O29/c1-15-45(11)71(132-82(152)55(34-41(3)4)124-75(145)49(98)35-63(100)139)89(159)133-72(46(12)16-2)90(160)134-73(48(14)137)91(161)131-69(43(7)8)87(157)121-53(24-19-31-115-96(109)110)92(162)135-33-21-26-61(135)85(155)117-47(13)74(144)123-56(36-64(101)140)79(149)119-52(27-28-62(99)138)78(148)118-50(22-17-29-113-94(105)106)76(146)125-57(37-65(102)141)80(150)127-59(39-67(104)143)83(153)129-70(44(9)10)88(158)130-68(42(5)6)86(156)120-51(23-18-30-114-95(107)108)77(147)126-58(38-66(103)142)81(151)128-60(40-136)84(154)122-54(93(163)164)25-20-32-116-97(111)112/h41-61,68-73,136-137H,15-40,98H2,1-14H3,(H2,99,138)(H2,100,139)(H2,101,140)(H2,102,141)(H2,103,142)(H2,104,143)(H,117,155)(H,118,148)(H,119,149)(H,120,156)(H,121,157)(H,122,154)(H,123,144)(H,124,145)(H,125,146)(H,126,147)(H,127,150)(H,128,151)(H,129,153)(H,130,158)(H,131,161)(H,132,152)(H,133,159)(H,134,160)(H,163,164)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)(H4,111,112,116)/t45-,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,68-,69-,70-,71-,72-,73-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 2334.68 g/mol, XLogP of -15.69, 78 rotatable bonds, 40 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 175899995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).