(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C29H48N8O12 — CID 11956152

IUPAC(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(C)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C29H48N8O12/c1-6-14(4)24(37-26(46)16(7-9-19(30)39)33-20(40)12-32-15(5)38)29(49)35-18(11-22(43)44)28(48)34-17(8-10-21(41)42)27(47)36-23(13(2)3)25(31)45/h13-14,16-18,23-24H,6-12H2,1-5H3,(H2,30,39)(H2,31,45)(H,32,38)(H,33,40)(H,34,48)(H,35,49)(H,36,47)(H,37,46)(H,41,42)(H,43,44)/t14-,16+,17+,18+,23+,24+/m0/s1
InChIKeyXLOYILAARLCFNF-DLYBGEOCSA-N
MW700.75 g/mol
LogP-3.66
Rot. Bonds23

About (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11956152) has the molecular formula C29H48N8O12 and a molecular weight of 700.75 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11956152
Molecular FormulaC29H48N8O12
Molecular Weight700.75 g/mol
Exact Mass700.34
IUPAC Name(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(C)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C29H48N8O12/c1-6-14(4)24(37-26(46)16(7-9-19(30)39)33-20(40)12-32-15(5)38)29(49)35-18(11-22(43)44)28(48)34-17(8-10-21(41)42)27(47)36-23(13(2)3)25(31)45/h13-14,16-18,23-24H,6-12H2,1-5H3,(H2,30,39)(H2,31,45)(H,32,38)(H,33,40)(H,34,48)(H,35,49)(H,36,47)(H,37,46)(H,41,42)(H,43,44)/t14-,16+,17+,18+,23+,24+/m0/s1
InChIKeyXLOYILAARLCFNF-DLYBGEOCSA-N
XLogP-3.66
TPSA335.38 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.75
LogP ≤ 5-3.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-acetamido-N'-[5-amino-1-[[(2S,3R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-oxohexanediamide
CID 135184166
(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide
CID 135189841
(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 101363962
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263836
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18233960
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175771659
(4S)-4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 118711532
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 102446485
(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid
CID 153395800
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18478354

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 11956152) is (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(C)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(N)=O)C(C)C.
What is the InChIKey of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is XLOYILAARLCFNF-DLYBGEOCSA-N. The full InChI is InChI=1S/C29H48N8O12/c1-6-14(4)24(37-26(46)16(7-9-19(30)39)33-20(40)12-32-15(5)38)29(49)35-18(11-22(43)44)28(48)34-17(8-10-21(41)42)27(47)36-23(13(2)3)25(31)45/h13-14,16-18,23-24H,6-12H2,1-5H3,(H2,30,39)(H2,31,45)(H,32,38)(H,33,40)(H,34,48)(H,35,49)(H,36,47)(H,37,46)(H,41,42)(H,43,44)/t14-,16+,17+,18+,23+,24+/m0/s1.
What are the key properties of (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 700.75 g/mol, XLogP of -3.66, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11956152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).