4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C42H62N12O25 — CID 155274334

IUPAC4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)N[C@H](CO)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C42H62N12O25/c1-15(33(44)70)45-35(72)18(4-7-27(58)59)48-36(73)19(5-8-28(60)61)49-40(77)23(12-31(66)67)51-34(71)16(2)46-38(75)21(10-26(43)57)52-41(78)24(13-32(68)69)53-37(74)20(6-9-29(62)63)50-42(79)25(14-55)54-39(76)22(11-30(64)65)47-17(3)56/h15-16,18-25,55H,4-14H2,1-3H3,(H2,43,57)(H2,44,70)(H,45,72)(H,46,75)(H,47,56)(H,48,73)(H,49,77)(H,50,79)(H,51,71)(H,52,78)(H,53,74)(H,54,76)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t15-,16-,18?,19-,20?,21-,22?,23-,24-,25-/m1/s1
InChIKeyGUTTWWLECNGZMW-PBILQSPKSA-N
MW1135.02 g/mol
LogP-9.73
Rot. Bonds38

About 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155274334) has the molecular formula C42H62N12O25 and a molecular weight of 1135.02 g/mol. Its IUPAC name is 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID155274334
Molecular FormulaC42H62N12O25
Molecular Weight1135.02 g/mol
Exact Mass1134.39
IUPAC Name4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)N[C@H](CO)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C42H62N12O25/c1-15(33(44)70)45-35(72)18(4-7-27(58)59)48-36(73)19(5-8-28(60)61)49-40(77)23(12-31(66)67)51-34(71)16(2)46-38(75)21(10-26(43)57)52-41(78)24(13-32(68)69)53-37(74)20(6-9-29(62)63)50-42(79)25(14-55)54-39(76)22(11-30(64)65)47-17(3)56/h15-16,18-25,55H,4-14H2,1-3H3,(H2,43,57)(H2,44,70)(H,45,72)(H,46,75)(H,47,56)(H,48,73)(H,49,77)(H,50,79)(H,51,71)(H,52,78)(H,53,74)(H,54,76)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t15-,16-,18?,19-,20?,21-,22?,23-,24-,25-/m1/s1
InChIKeyGUTTWWLECNGZMW-PBILQSPKSA-N
XLogP-9.73
TPSA621.21 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.02
LogP ≤ 5-9.73
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Analyze 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid
CID 155280251
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 175714774
(5R)-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(2R)-4-carboxy-1-[[(2R)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 167162401
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22652195
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698578
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 168510674
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid
CID 100992829
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
4-acetamido-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70084299
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 175707438
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 155274334) is 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC(CC(=O)O)C(=O)N[C@H](CO)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is GUTTWWLECNGZMW-PBILQSPKSA-N. The full InChI is InChI=1S/C42H62N12O25/c1-15(33(44)70)45-35(72)18(4-7-27(58)59)48-36(73)19(5-8-28(60)61)49-40(77)23(12-31(66)67)51-34(71)16(2)46-38(75)21(10-26(43)57)52-41(78)24(13-32(68)69)53-37(74)20(6-9-29(62)63)50-42(79)25(14-55)54-39(76)22(11-30(64)65)47-17(3)56/h15-16,18-25,55H,4-14H2,1-3H3,(H2,43,57)(H2,44,70)(H,45,72)(H,46,75)(H,47,56)(H,48,73)(H,49,77)(H,50,79)(H,51,71)(H,52,78)(H,53,74)(H,54,76)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t15-,16-,18?,19-,20?,21-,22?,23-,24-,25-/m1/s1.
What are the key properties of 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1135.02 g/mol, XLogP of -9.73, 38 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155274334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).