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

C32H40N6O5 — CID 19949980

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C32H40N6O5/c1-17(2)27(37-29(39)23(33)13-19-15-34-24-11-7-5-9-21(19)24)31(41)36-26(30(40)38-28(18(3)4)32(42)43)14-20-16-35-25-12-8-6-10-22(20)25/h5-12,15-18,23,26-28,34-35H,13-14,33H2,1-4H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)
InChIKeyDASGFMFDPGOBBY-UHFFFAOYSA-N
MW588.71 g/mol
LogP2.61
Rot. Bonds13

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 19949980) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID19949980
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C32H40N6O5/c1-17(2)27(37-29(39)23(33)13-19-15-34-24-11-7-5-9-21(19)24)31(41)36-26(30(40)38-28(18(3)4)32(42)43)14-20-16-35-25-12-8-6-10-22(20)25/h5-12,15-18,23,26-28,34-35H,13-14,33H2,1-4H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)
InChIKeyDASGFMFDPGOBBY-UHFFFAOYSA-N
XLogP2.61
TPSA182.20 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19948780
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18253687
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 19949961
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 19949700
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19948380
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19949020
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18239724
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949718
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18239684
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19944802
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19949580
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19949897

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (CID 19949980) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is DASGFMFDPGOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-17(2)27(37-29(39)23(33)13-19-15-34-24-11-7-5-9-21(19)24)31(41)36-26(30(40)38-28(18(3)4)32(42)43)14-20-16-35-25-12-8-6-10-22(20)25/h5-12,15-18,23,26-28,34-35H,13-14,33H2,1-4H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 588.71 g/mol, XLogP of 2.61, 13 rotatable bonds, 7 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-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19949980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).