(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C28H41N7O10 — CID 175726006

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C28H41N7O10/c1-14(2)23(35-25(41)17(29)12-20(30)36)27(43)31-13-21(37)32-15(3)24(40)34-19(11-16-7-5-4-6-8-16)26(42)33-18(28(44)45)9-10-22(38)39/h4-8,14-15,17-19,23H,9-13,29H2,1-3H3,(H2,30,36)(H,31,43)(H,32,37)(H,33,42)(H,34,40)(H,35,41)(H,38,39)(H,44,45)/t15-,17-,18-,19-,23-/m0/s1
InChIKeyOGCVLRWLVBZYQM-PXMVHEFSSA-N
MW635.68 g/mol
LogP-2.89
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 175726006) has the molecular formula C28H41N7O10 and a molecular weight of 635.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID175726006
Molecular FormulaC28H41N7O10
Molecular Weight635.68 g/mol
Exact Mass635.29
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C28H41N7O10/c1-14(2)23(35-25(41)17(29)12-20(30)36)27(43)31-13-21(37)32-15(3)24(40)34-19(11-16-7-5-4-6-8-16)26(42)33-18(28(44)45)9-10-22(38)39/h4-8,14-15,17-19,23H,9-13,29H2,1-3H3,(H2,30,36)(H,31,43)(H,32,37)(H,33,42)(H,34,40)(H,35,41)(H,38,39)(H,44,45)/t15-,17-,18-,19-,23-/m0/s1
InChIKeyOGCVLRWLVBZYQM-PXMVHEFSSA-N
XLogP-2.89
TPSA289.21 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 5-2.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22659922
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 6420111
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 10146001
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700225
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 172653424
4-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 4302466
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10033203
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]hydrazinyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 177471437
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248892
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22655150
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 134821997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 175726006) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is OGCVLRWLVBZYQM-PXMVHEFSSA-N. The full InChI is InChI=1S/C28H41N7O10/c1-14(2)23(35-25(41)17(29)12-20(30)36)27(43)31-13-21(37)32-15(3)24(40)34-19(11-16-7-5-4-6-8-16)26(42)33-18(28(44)45)9-10-22(38)39/h4-8,14-15,17-19,23H,9-13,29H2,1-3H3,(H2,30,36)(H,31,43)(H,32,37)(H,33,42)(H,34,40)(H,35,41)(H,38,39)(H,44,45)/t15-,17-,18-,19-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 635.68 g/mol, XLogP of -2.89, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175726006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).