(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid

C39H59N11O22 — CID 155274329

IUPAC(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid
SMILESC=C(N[C@H](CC(N)=O)C(=O)NC(CO)C(=O)N[C@H](CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(N)=O)C(C)=O)C(CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(N)CO
InChIInChI=1S/C39H59N11O22/c1-15(21(11-31(62)63)47-35(68)18(3-6-28(56)57)44-33(66)17(40)13-51)43-23(10-27(42)55)37(70)50-25(14-52)39(72)49-24(12-32(64)65)38(71)46-19(4-7-29(58)59)34(67)45-20(5-8-30(60)61)36(69)48-22(16(2)53)9-26(41)54/h17-25,43,51-52H,1,3-14,40H2,2H3,(H2,41,54)(H2,42,55)(H,44,66)(H,45,67)(H,46,71)(H,47,68)(H,48,69)(H,49,72)(H,50,70)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t17?,18-,19?,20-,21?,22?,23-,24-,25?/m1/s1
InChIKeyPFBNORCPHWWIFB-LHIUVDINSA-N
MW1033.96 g/mol
LogP-8.95
Rot. Bonds37

About (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid

(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid (PubChem CID 155274329) has the molecular formula C39H59N11O22 and a molecular weight of 1033.96 g/mol. Its IUPAC name is (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid
PubChem CID155274329
Molecular FormulaC39H59N11O22
Molecular Weight1033.96 g/mol
Exact Mass1033.38
IUPAC Name(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid
SMILESC=C(N[C@H](CC(N)=O)C(=O)NC(CO)C(=O)N[C@H](CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(N)=O)C(C)=O)C(CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(N)CO
InChIInChI=1S/C39H59N11O22/c1-15(21(11-31(62)63)47-35(68)18(3-6-28(56)57)44-33(66)17(40)13-51)43-23(10-27(42)55)37(70)50-25(14-52)39(72)49-24(12-32(64)65)38(71)46-19(4-7-29(58)59)34(67)45-20(5-8-30(60)61)36(69)48-22(16(2)53)9-26(41)54/h17-25,43,51-52H,1,3-14,40H2,2H3,(H2,41,54)(H2,42,55)(H,44,66)(H,45,67)(H,46,71)(H,47,68)(H,48,69)(H,49,72)(H,50,70)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t17?,18-,19?,20-,21?,22?,23-,24-,25?/m1/s1
InChIKeyPFBNORCPHWWIFB-LHIUVDINSA-N
XLogP-8.95
TPSA571.96 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.96
LogP ≤ 5-8.95
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

Analyze (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18743202
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-3-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-2-[[(2R)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 175714752
(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
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18743143
(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
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 102330424
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 25125736
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18744799
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18742004
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
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18479065

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid (CID 155274329) is (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid is C=C(N[C@H](CC(N)=O)C(=O)NC(CO)C(=O)N[C@H](CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC(CC(N)=O)C(C)=O)C(CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(N)CO.
What is the InChIKey of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid?
The InChIKey is PFBNORCPHWWIFB-LHIUVDINSA-N. The full InChI is InChI=1S/C39H59N11O22/c1-15(21(11-31(62)63)47-35(68)18(3-6-28(56)57)44-33(66)17(40)13-51)43-23(10-27(42)55)37(70)50-25(14-52)39(72)49-24(12-32(64)65)38(71)46-19(4-7-29(58)59)34(67)45-20(5-8-30(60)61)36(69)48-22(16(2)53)9-26(41)54/h17-25,43,51-52H,1,3-14,40H2,2H3,(H2,41,54)(H2,42,55)(H,44,66)(H,45,67)(H,46,71)(H,47,68)(H,48,69)(H,49,72)(H,50,70)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t17?,18-,19?,20-,21?,22?,23-,24-,25?/m1/s1.
What are the key properties of (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid?
(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid has a molecular weight of 1033.96 g/mol, XLogP of -8.95, 37 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[3-[[(2R)-2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybut-1-en-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-amino-1,4-dioxopentan-3-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 155274329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).