2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H35N7O7 — CID 22653092

IUPAC2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H35N7O7/c1-12(2)7-17(31-24(37)18(10-21(28)34)30-22(35)15(26)9-20(27)33)23(36)32-19(25(38)39)8-13-11-29-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-19,29H,7-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,30,35)(H,31,37)(H,32,36)(H,38,39)
InChIKeyHAFRAKDBSOQPFT-UHFFFAOYSA-N
MW545.60 g/mol
LogP-1.63
Rot. Bonds15

About 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22653092) has the molecular formula C25H35N7O7 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22653092
Molecular FormulaC25H35N7O7
Molecular Weight545.60 g/mol
Exact Mass545.26
IUPAC Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H35N7O7/c1-12(2)7-17(31-24(37)18(10-21(28)34)30-22(35)15(26)9-20(27)33)23(36)32-19(25(38)39)8-13-11-29-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-19,29H,7-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,30,35)(H,31,37)(H,32,36)(H,38,39)
InChIKeyHAFRAKDBSOQPFT-UHFFFAOYSA-N
XLogP-1.63
TPSA252.59 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 5-1.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943063
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22653232
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22652892
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301185
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 10306209
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 22656413
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22705283
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22703400
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19942856

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22653092) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HAFRAKDBSOQPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O7/c1-12(2)7-17(31-24(37)18(10-21(28)34)30-22(35)15(26)9-20(27)33)23(36)32-19(25(38)39)8-13-11-29-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-19,29H,7-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,30,35)(H,31,37)(H,32,36)(H,38,39).
What are the key properties of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 545.60 g/mol, XLogP of -1.63, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22653092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).