(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C68H91N13O20 — CID 171352412

IUPAC(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C68H91N13O20/c1-6-35(2)55(63(95)71-33-53(89)73-48(30-40-14-20-43(85)21-15-40)60(92)74-47(26-27-52(70)88)67(99)81-28-10-13-51(81)62(94)76-50(68(100)101)32-42-18-24-45(87)25-19-42)77-54(90)34-72-64(96)56(36(3)82)79-66(98)58(38(5)84)80-65(97)57(37(4)83)78-61(93)49(31-41-16-22-44(86)23-17-41)75-59(91)46(69)29-39-11-8-7-9-12-39/h7-9,11-12,14-25,35-38,46-51,55-58,82-87H,6,10,13,26-34,69H2,1-5H3,(H2,70,88)(H,71,95)(H,72,96)(H,73,89)(H,74,92)(H,75,91)(H,76,94)(H,77,90)(H,78,93)(H,79,98)(H,80,97)(H,100,101)/t35-,36+,37+,38+,46-,47-,48-,49-,50+,51+,55-,56-,57-,58-/m0/s1
InChIKeyJKUAQYQSZCUUFW-FXLKCYOMSA-N
MW1410.55 g/mol
LogP-3.96
Rot. Bonds38

About (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 171352412) has the molecular formula C68H91N13O20 and a molecular weight of 1410.55 g/mol. Its IUPAC name is (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID171352412
Molecular FormulaC68H91N13O20
Molecular Weight1410.55 g/mol
Exact Mass1409.65
IUPAC Name(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C68H91N13O20/c1-6-35(2)55(63(95)71-33-53(89)73-48(30-40-14-20-43(85)21-15-40)60(92)74-47(26-27-52(70)88)67(99)81-28-10-13-51(81)62(94)76-50(68(100)101)32-42-18-24-45(87)25-19-42)77-54(90)34-72-64(96)56(36(3)82)79-66(98)58(38(5)84)80-65(97)57(37(4)83)78-61(93)49(31-41-16-22-44(86)23-17-41)75-59(91)46(69)29-39-11-8-7-9-12-39/h7-9,11-12,14-25,35-38,46-51,55-58,82-87H,6,10,13,26-34,69H2,1-5H3,(H2,70,88)(H,71,95)(H,72,96)(H,73,89)(H,74,92)(H,75,91)(H,76,94)(H,77,90)(H,78,93)(H,79,98)(H,80,97)(H,100,101)/t35-,36+,37+,38+,46-,47-,48-,49-,50+,51+,55-,56-,57-,58-/m0/s1
InChIKeyJKUAQYQSZCUUFW-FXLKCYOMSA-N
XLogP-3.96
TPSA539.10 Ų
H-Bond Donors19
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.55
LogP ≤ 5-3.96
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1020

Analyze (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 25182655
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 11457523
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10235328
5-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 139600531
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 175722321
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 54575493
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10234316
acetic acid;5-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 171341124
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
CID 11847115
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175898964
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44544166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 171352412) is (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JKUAQYQSZCUUFW-FXLKCYOMSA-N. The full InChI is InChI=1S/C68H91N13O20/c1-6-35(2)55(63(95)71-33-53(89)73-48(30-40-14-20-43(85)21-15-40)60(92)74-47(26-27-52(70)88)67(99)81-28-10-13-51(81)62(94)76-50(68(100)101)32-42-18-24-45(87)25-19-42)77-54(90)34-72-64(96)56(36(3)82)79-66(98)58(38(5)84)80-65(97)57(37(4)83)78-61(93)49(31-41-16-22-44(86)23-17-41)75-59(91)46(69)29-39-11-8-7-9-12-39/h7-9,11-12,14-25,35-38,46-51,55-58,82-87H,6,10,13,26-34,69H2,1-5H3,(H2,70,88)(H,71,95)(H,72,96)(H,73,89)(H,74,92)(H,75,91)(H,76,94)(H,77,90)(H,78,93)(H,79,98)(H,80,97)(H,100,101)/t35-,36+,37+,38+,46-,47-,48-,49-,50+,51+,55-,56-,57-,58-/m0/s1.
What are the key properties of (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1410.55 g/mol, XLogP of -3.96, 38 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 171352412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).