(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C27H39N7O11 — CID 10211509

IUPAC(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H39N7O11/c1-12(2)22(26(43)33-18(27(44)45)9-13-3-5-14(35)6-4-13)34-25(42)17(11-21(38)39)32-24(41)16(10-20(30)37)31-23(40)15(28)7-8-19(29)36/h3-6,12,15-18,22,35H,7-11,28H2,1-2H3,(H2,29,36)(H2,30,37)(H,31,40)(H,32,41)(H,33,43)(H,34,42)(H,38,39)(H,44,45)/t15-,16-,17-,18-,22-/m0/s1
InChIKeyHEXRXLUBUUNBCD-NSBVLCQTSA-N
MW637.65 g/mol
LogP-3.44
Rot. Bonds19

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10211509) has the molecular formula C27H39N7O11 and a molecular weight of 637.65 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID10211509
Molecular FormulaC27H39N7O11
Molecular Weight637.65 g/mol
Exact Mass637.27
IUPAC Name(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H39N7O11/c1-12(2)22(26(43)33-18(27(44)45)9-13-3-5-14(35)6-4-13)34-25(42)17(11-21(38)39)32-24(41)16(10-20(30)37)31-23(40)15(28)7-8-19(29)36/h3-6,12,15-18,22,35H,7-11,28H2,1-2H3,(H2,29,36)(H2,30,37)(H,31,40)(H,32,41)(H,33,43)(H,34,42)(H,38,39)(H,44,45)/t15-,16-,17-,18-,22-/m0/s1
InChIKeyHEXRXLUBUUNBCD-NSBVLCQTSA-N
XLogP-3.44
TPSA323.43 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 5-3.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484336
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700154
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700533
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145455282
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22659735
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18481153
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18220577
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18484353
4-amino-2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 18484016
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22660023
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
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700270

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 10211509) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HEXRXLUBUUNBCD-NSBVLCQTSA-N. The full InChI is InChI=1S/C27H39N7O11/c1-12(2)22(26(43)33-18(27(44)45)9-13-3-5-14(35)6-4-13)34-25(42)17(11-21(38)39)32-24(41)16(10-20(30)37)31-23(40)15(28)7-8-19(29)36/h3-6,12,15-18,22,35H,7-11,28H2,1-2H3,(H2,29,36)(H2,30,37)(H,31,40)(H,32,41)(H,33,43)(H,34,42)(H,38,39)(H,44,45)/t15-,16-,17-,18-,22-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 637.65 g/mol, XLogP of -3.44, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10211509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).