(3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid

C28H46N10O14 — CID 134826204

IUPAC(3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C28H46N10O14/c1-11(29)23(46)37-16(7-21(44)45)26(49)32-8-18(41)31-9-19(42)34-12(2)24(47)36-15(5-6-17(30)40)25(48)33-10-20(43)38-22(14(4)39)27(50)35-13(3)28(51)52/h11-16,22,39H,5-10,29H2,1-4H3,(H2,30,40)(H,31,41)(H,32,49)(H,33,48)(H,34,42)(H,35,50)(H,36,47)(H,37,46)(H,38,43)(H,44,45)(H,51,52)/t11-,12-,13-,14+,15-,16-,22-/m0/s1
InChIKeyWPFWMZHDACUDEO-UUTKZHAESA-N
MW746.73 g/mol
LogP-7.65
Rot. Bonds23

About (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid (PubChem CID 134826204) has the molecular formula C28H46N10O14 and a molecular weight of 746.73 g/mol. Its IUPAC name is (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
PubChem CID134826204
Molecular FormulaC28H46N10O14
Molecular Weight746.73 g/mol
Exact Mass746.32
IUPAC Name(3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C28H46N10O14/c1-11(29)23(46)37-16(7-21(44)45)26(49)32-8-18(41)31-9-19(42)34-12(2)24(47)36-15(5-6-17(30)40)25(48)33-10-20(43)38-22(14(4)39)27(50)35-13(3)28(51)52/h11-16,22,39H,5-10,29H2,1-4H3,(H2,30,40)(H,31,41)(H,32,49)(H,33,48)(H,34,42)(H,35,50)(H,36,47)(H,37,46)(H,38,43)(H,44,45)(H,51,52)/t11-,12-,13-,14+,15-,16-,22-/m0/s1
InChIKeyWPFWMZHDACUDEO-UUTKZHAESA-N
XLogP-7.65
TPSA396.74 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.73
LogP ≤ 5-7.65
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 18235107
(4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10307709
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 42603091
3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249039
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 175762154
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 11204668
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10235844
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18235126
3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18238989
3-(2-aminopropanoylamino)-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234094
2-[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]propanoylamino]propanoic acid
CID 22008190
4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478285

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid (CID 134826204) is (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O.
What is the InChIKey of (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WPFWMZHDACUDEO-UUTKZHAESA-N. The full InChI is InChI=1S/C28H46N10O14/c1-11(29)23(46)37-16(7-21(44)45)26(49)32-8-18(41)31-9-19(42)34-12(2)24(47)36-15(5-6-17(30)40)25(48)33-10-20(43)38-22(14(4)39)27(50)35-13(3)28(51)52/h11-16,22,39H,5-10,29H2,1-4H3,(H2,30,40)(H,31,41)(H,32,49)(H,33,48)(H,34,42)(H,35,50)(H,36,47)(H,37,46)(H,38,43)(H,44,45)(H,51,52)/t11-,12-,13-,14+,15-,16-,22-/m0/s1.
What are the key properties of (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 746.73 g/mol, XLogP of -7.65, 23 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134826204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).