2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C27H33N5O5 — CID 19947610

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C27H33N5O5/c1-16(2)24(27(37)30-15-23(33)34)32-26(36)22(12-17-8-4-3-5-9-17)31-25(35)20(28)13-18-14-29-21-11-7-6-10-19(18)21/h3-11,14,16,20,22,24,29H,12-13,15,28H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)
InChIKeyXHGXCCJFPWXRCS-UHFFFAOYSA-N
MW507.59 g/mol
LogP1.11
Rot. Bonds12

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 19947610) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID19947610
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C27H33N5O5/c1-16(2)24(27(37)30-15-23(33)34)32-26(36)22(12-17-8-4-3-5-9-17)31-25(35)20(28)13-18-14-29-21-11-7-6-10-19(18)21/h3-11,14,16,20,22,24,29H,12-13,15,28H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)
InChIKeyXHGXCCJFPWXRCS-UHFFFAOYSA-N
XLogP1.11
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18231719
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18301518
2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid
CID 78064906
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19949948
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19949897
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 46194736
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 19944311
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]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19946382
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 19949428
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254363
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 19948414

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 19947610) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is XHGXCCJFPWXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-16(2)24(27(37)30-15-23(33)34)32-26(36)22(12-17-8-4-3-5-9-17)31-25(35)20(28)13-18-14-29-21-11-7-6-10-19(18)21/h3-11,14,16,20,22,24,29H,12-13,15,28H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 507.59 g/mol, XLogP of 1.11, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 19947610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).