(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

C24H39N7O12 — CID 175771659

IUPAC(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
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C24H39N7O12/c1-3-11(2)20(24(43)27-10-19(38)39)31-22(41)13(5-7-18(36)37)29-21(40)12(4-6-17(34)35)30-23(42)14(8-15(26)32)28-16(33)9-25/h11-14,20H,3-10,25H2,1-2H3,(H2,26,32)(H,27,43)(H,28,33)(H,29,40)(H,30,42)(H,31,41)(H,34,35)(H,36,37)(H,38,39)/t11-,12-,13-,14-,20-/m0/s1
InChIKeyQKRUOINGDFLXBB-VZHZIJBESA-N
MW617.61 g/mol
LogP-4.26
Rot. Bonds21

About (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

(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 (PubChem CID 175771659) has the molecular formula C24H39N7O12 and a molecular weight of 617.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175771659
Molecular FormulaC24H39N7O12
Molecular Weight617.61 g/mol
Exact Mass617.27
IUPAC Name(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
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C24H39N7O12/c1-3-11(2)20(24(43)27-10-19(38)39)31-22(41)13(5-7-18(36)37)29-21(40)12(4-6-17(34)35)30-23(42)14(8-15(26)32)28-16(33)9-25/h11-14,20H,3-10,25H2,1-2H3,(H2,26,32)(H,27,43)(H,28,33)(H,29,40)(H,30,42)(H,31,41)(H,34,35)(H,36,37)(H,38,39)/t11-,12-,13-,14-,20-/m0/s1
InChIKeyQKRUOINGDFLXBB-VZHZIJBESA-N
XLogP-4.26
TPSA326.51 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 5-4.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18485646
3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486123
4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18487306
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18486803
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18233561
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18501589
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606
2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 10240255
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18479349
2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18221046
4-amino-5-[[3-carboxy-1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263837
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 22703430

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)NCC(=O)O.
What is the InChIKey of (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?
The InChIKey is QKRUOINGDFLXBB-VZHZIJBESA-N. The full InChI is InChI=1S/C24H39N7O12/c1-3-11(2)20(24(43)27-10-19(38)39)31-22(41)13(5-7-18(36)37)29-21(40)12(4-6-17(34)35)30-23(42)14(8-15(26)32)28-16(33)9-25/h11-14,20H,3-10,25H2,1-2H3,(H2,26,32)(H,27,43)(H,28,33)(H,29,40)(H,30,42)(H,31,41)(H,34,35)(H,36,37)(H,38,39)/t11-,12-,13-,14-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.61 g/mol, XLogP of -4.26, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175771659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).