(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C45H57N13O17 — CID 134825067

IUPAC(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C45H57N13O17/c1-21(46)38(67)53-28(14-33(47)60)41(70)57-30(16-36(63)64)43(72)54-27(13-24-18-49-20-51-24)39(68)50-19-35(62)52-26(11-23-7-9-25(59)10-8-23)40(69)56-31(17-37(65)66)44(73)55-29(15-34(48)61)42(71)58-32(45(74)75)12-22-5-3-2-4-6-22/h2-10,18,20-21,26-32,59H,11-17,19,46H2,1H3,(H2,47,60)(H2,48,61)(H,49,51)(H,50,68)(H,52,62)(H,53,67)(H,54,72)(H,55,73)(H,56,69)(H,57,70)(H,58,71)(H,63,64)(H,65,66)(H,74,75)/t21-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyUFTWSJNDIYVTPZ-IIEGBZOPSA-N
MW1052.02 g/mol
LogP-6.22
Rot. Bonds31

About (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134825067) has the molecular formula C45H57N13O17 and a molecular weight of 1052.02 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID134825067
Molecular FormulaC45H57N13O17
Molecular Weight1052.02 g/mol
Exact Mass1051.40
IUPAC Name(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C45H57N13O17/c1-21(46)38(67)53-28(14-33(47)60)41(70)57-30(16-36(63)64)43(72)54-27(13-24-18-49-20-51-24)39(68)50-19-35(62)52-26(11-23-7-9-25(59)10-8-23)40(69)56-31(17-37(65)66)44(73)55-29(15-34(48)61)42(71)58-32(45(74)75)12-22-5-3-2-4-6-22/h2-10,18,20-21,26-32,59H,11-17,19,46H2,1H3,(H2,47,60)(H2,48,61)(H,49,51)(H,50,68)(H,52,62)(H,53,67)(H,54,72)(H,55,73)(H,56,69)(H,57,70)(H,58,71)(H,63,64)(H,65,66)(H,74,75)/t21-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyUFTWSJNDIYVTPZ-IIEGBZOPSA-N
XLogP-6.22
TPSA505.81 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.02
LogP ≤ 5-6.22
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 102210091
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18239887
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18239898
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 11193551
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 15953367
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236123
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18493582
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22659525
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485714
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657630
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18971166

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 134825067) is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UFTWSJNDIYVTPZ-IIEGBZOPSA-N. The full InChI is InChI=1S/C45H57N13O17/c1-21(46)38(67)53-28(14-33(47)60)41(70)57-30(16-36(63)64)43(72)54-27(13-24-18-49-20-51-24)39(68)50-19-35(62)52-26(11-23-7-9-25(59)10-8-23)40(69)56-31(17-37(65)66)44(73)55-29(15-34(48)61)42(71)58-32(45(74)75)12-22-5-3-2-4-6-22/h2-10,18,20-21,26-32,59H,11-17,19,46H2,1H3,(H2,47,60)(H2,48,61)(H,49,51)(H,50,68)(H,52,62)(H,53,67)(H,54,72)(H,55,73)(H,56,69)(H,57,70)(H,58,71)(H,63,64)(H,65,66)(H,74,75)/t21-,26-,27-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1052.02 g/mol, XLogP of -6.22, 31 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134825067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).