(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H34N6O6 — CID 66559192

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H34N6O6/c1-16(29)25(36)32-17(2)26(37)31-15-24(35)33-22(12-18-8-4-3-5-9-18)27(38)34-23(28(39)40)13-19-14-30-21-11-7-6-10-20(19)21/h3-11,14,16-17,22-23,30H,12-13,15,29H2,1-2H3,(H,31,37)(H,32,36)(H,33,35)(H,34,38)(H,39,40)/t16-,17-,22-,23-/m0/s1
InChIKeyQWSBVZMYSUUTHP-DODAUVCRSA-N
MW550.62 g/mol
LogP-0.02
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66559192) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66559192
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H34N6O6/c1-16(29)25(36)32-17(2)26(37)31-15-24(35)33-22(12-18-8-4-3-5-9-18)27(38)34-23(28(39)40)13-19-14-30-21-11-7-6-10-20(19)21/h3-11,14,16-17,22-23,30H,12-13,15,29H2,1-2H3,(H,31,37)(H,32,36)(H,33,35)(H,34,38)(H,39,40)/t16-,17-,22-,23-/m0/s1
InChIKeyQWSBVZMYSUUTHP-DODAUVCRSA-N
XLogP-0.02
TPSA195.51 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 5-0.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18239341
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235734
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235462
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18234127
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18235700
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19945101
3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249574
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238109
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18239483
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18239600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 66559192) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QWSBVZMYSUUTHP-DODAUVCRSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-16(29)25(36)32-17(2)26(37)31-15-24(35)33-22(12-18-8-4-3-5-9-18)27(38)34-23(28(39)40)13-19-14-30-21-11-7-6-10-20(19)21/h3-11,14,16-17,22-23,30H,12-13,15,29H2,1-2H3,(H,31,37)(H,32,36)(H,33,35)(H,34,38)(H,39,40)/t16-,17-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 550.62 g/mol, XLogP of -0.02, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66559192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).