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

C24H35N5O5 — CID 18488644

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H35N5O5/c1-5-14(4)21(28-19(30)11-25)23(32)27-18(22(31)29-20(13(2)3)24(33)34)10-15-12-26-17-9-7-6-8-16(15)17/h6-9,12-14,18,20-21,26H,5,10-11,25H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)
InChIKeyXOPSCPFPGVUOTH-UHFFFAOYSA-N
MW473.57 g/mol
LogP0.91
Rot. Bonds12

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18488644) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID18488644
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H35N5O5/c1-5-14(4)21(28-19(30)11-25)23(32)27-18(22(31)29-20(13(2)3)24(33)34)10-15-12-26-17-9-7-6-8-16(15)17/h6-9,12-14,18,20-21,26H,5,10-11,25H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)
InChIKeyXOPSCPFPGVUOTH-UHFFFAOYSA-N
XLogP0.91
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 67783487
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18488635
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-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18490985
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18491503
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18490995
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18488643
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18239516
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18487321
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18480716
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18239674
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 19942001

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (CID 18488644) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is XOPSCPFPGVUOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-5-14(4)21(28-19(30)11-25)23(32)27-18(22(31)29-20(13(2)3)24(33)34)10-15-12-26-17-9-7-6-8-16(15)17/h6-9,12-14,18,20-21,26H,5,10-11,25H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 473.57 g/mol, XLogP of 0.91, 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-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18488644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).