2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C35H49N7O13 — CID 22737609

IUPAC2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C35H49N7O13/c1-16(2)11-22(31(50)40-24(13-27(45)46)33(52)42-29(17(3)4)34(53)41-25(35(54)55)14-28(47)48)39-32(51)23(38-30(49)20(36)9-10-26(43)44)12-18-15-37-21-8-6-5-7-19(18)21/h5-8,15-17,20,22-25,29,37H,9-14,36H2,1-4H3,(H,38,49)(H,39,51)(H,40,50)(H,41,53)(H,42,52)(H,43,44)(H,45,46)(H,47,48)(H,54,55)
InChIKeyFTMHWEALKZFXLD-UHFFFAOYSA-N
MW775.81 g/mol
LogP-0.94
Rot. Bonds23

About 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 22737609) has the molecular formula C35H49N7O13 and a molecular weight of 775.81 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID22737609
Molecular FormulaC35H49N7O13
Molecular Weight775.81 g/mol
Exact Mass775.34
IUPAC Name2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C35H49N7O13/c1-16(2)11-22(31(50)40-24(13-27(45)46)33(52)42-29(17(3)4)34(53)41-25(35(54)55)14-28(47)48)39-32(51)23(38-30(49)20(36)9-10-26(43)44)12-18-15-37-21-8-6-5-7-19(18)21/h5-8,15-17,20,22-25,29,37H,9-14,36H2,1-4H3,(H,38,49)(H,39,51)(H,40,50)(H,41,53)(H,42,52)(H,43,44)(H,45,46)(H,47,48)(H,54,55)
InChIKeyFTMHWEALKZFXLD-UHFFFAOYSA-N
XLogP-0.94
TPSA336.51 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.81
LogP ≤ 5-0.94
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264044
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22699724
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699733
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699760
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699770
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18483936
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263984
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700508
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18744282
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18301521
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18309432
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18483633

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 22737609) is 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is FTMHWEALKZFXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O13/c1-16(2)11-22(31(50)40-24(13-27(45)46)33(52)42-29(17(3)4)34(53)41-25(35(54)55)14-28(47)48)39-32(51)23(38-30(49)20(36)9-10-26(43)44)12-18-15-37-21-8-6-5-7-19(18)21/h5-8,15-17,20,22-25,29,37H,9-14,36H2,1-4H3,(H,38,49)(H,39,51)(H,40,50)(H,41,53)(H,42,52)(H,43,44)(H,45,46)(H,47,48)(H,54,55).
What are the key properties of 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 775.81 g/mol, XLogP of -0.94, 23 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22737609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).