(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid

C42H63N13O16 — CID 146416703

IUPAC(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(C)=O)[C@H](C)O)[C@H](C)O
InChIInChI=1S/C42H63N13O16/c1-18(35(64)48-20(3)37(66)55-34(23(6)58)42(71)54-29(12-25-14-43-16-45-25)39(68)51-27(21(4)56)8-10-31(60)61)47-36(65)19(2)49-38(67)28(9-11-32(62)63)52-40(69)30(13-26-15-44-17-46-26)53-41(70)33(22(5)57)50-24(7)59/h14-20,22-23,27-30,33-34,57-58H,8-13H2,1-7H3,(H,43,45)(H,44,46)(H,47,65)(H,48,64)(H,49,67)(H,50,59)(H,51,68)(H,52,69)(H,53,70)(H,54,71)(H,55,66)(H,60,61)(H,62,63)/t18-,19-,20-,22+,23+,27-,28-,29-,30-,33-,34-/m1/s1
InChIKeyBHSDDVLSESNMKI-NMBBGQJNSA-N
MW1006.04 g/mol
LogP-5.56
Rot. Bonds30

About (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid

(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid (PubChem CID 146416703) has the molecular formula C42H63N13O16 and a molecular weight of 1006.04 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid
PubChem CID146416703
Molecular FormulaC42H63N13O16
Molecular Weight1006.04 g/mol
Exact Mass1005.45
IUPAC Name(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(C)=O)[C@H](C)O)[C@H](C)O
InChIInChI=1S/C42H63N13O16/c1-18(35(64)48-20(3)37(66)55-34(23(6)58)42(71)54-29(12-25-14-43-16-45-25)39(68)51-27(21(4)56)8-10-31(60)61)47-36(65)19(2)49-38(67)28(9-11-32(62)63)52-40(69)30(13-26-15-44-17-46-26)53-41(70)33(22(5)57)50-24(7)59/h14-20,22-23,27-30,33-34,57-58H,8-13H2,1-7H3,(H,43,45)(H,44,46)(H,47,65)(H,48,64)(H,49,67)(H,50,59)(H,51,68)(H,52,69)(H,53,70)(H,54,71)(H,55,66)(H,60,61)(H,62,63)/t18-,19-,20-,22+,23+,27-,28-,29-,30-,33-,34-/m1/s1
InChIKeyBHSDDVLSESNMKI-NMBBGQJNSA-N
XLogP-5.56
TPSA451.39 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.04
LogP ≤ 5-5.56
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Analyze (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 146416680
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 134826288
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18748617
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18499106
4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18239037
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18252997
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265744
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699143
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 102410379
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18747201
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18745273
2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 139351088

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid (CID 146416703) is (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid is CC(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(C)=O)[C@H](C)O)[C@H](C)O.
What is the InChIKey of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is BHSDDVLSESNMKI-NMBBGQJNSA-N. The full InChI is InChI=1S/C42H63N13O16/c1-18(35(64)48-20(3)37(66)55-34(23(6)58)42(71)54-29(12-25-14-43-16-45-25)39(68)51-27(21(4)56)8-10-31(60)61)47-36(65)19(2)49-38(67)28(9-11-32(62)63)52-40(69)30(13-26-15-44-17-46-26)53-41(70)33(22(5)57)50-24(7)59/h14-20,22-23,27-30,33-34,57-58H,8-13H2,1-7H3,(H,43,45)(H,44,46)(H,47,65)(H,48,64)(H,49,67)(H,50,59)(H,51,68)(H,52,69)(H,53,70)(H,54,71)(H,55,66)(H,60,61)(H,62,63)/t18-,19-,20-,22+,23+,27-,28-,29-,30-,33-,34-/m1/s1.
What are the key properties of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid?
(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 1006.04 g/mol, XLogP of -5.56, 30 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 146416703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).