4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C43H57N7O12 — CID 19074157

IUPAC4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC
InChIInChI=1S/C43H57N7O12/c1-6-23(3)36(41(59)48-33(43(61)62)20-27-22-44-29-16-12-11-15-28(27)29)50-42(60)37(24(4)7-2)49-40(58)32(21-35(54)55)47-38(56)30(17-18-34(52)53)46-39(57)31(45-25(5)51)19-26-13-9-8-10-14-26/h8-16,22-24,30-33,36-37,44H,6-7,17-21H2,1-5H3,(H,45,51)(H,46,57)(H,47,56)(H,48,59)(H,49,58)(H,50,60)(H,52,53)(H,54,55)(H,61,62)
InChIKeyCAOZFSYRDJCUQV-UHFFFAOYSA-N
MW863.97 g/mol
LogP1.40
Rot. Bonds25

About 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 19074157) has the molecular formula C43H57N7O12 and a molecular weight of 863.97 g/mol. Its IUPAC name is 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID19074157
Molecular FormulaC43H57N7O12
Molecular Weight863.97 g/mol
Exact Mass863.41
IUPAC Name4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC
InChIInChI=1S/C43H57N7O12/c1-6-23(3)36(41(59)48-33(43(61)62)20-27-22-44-29-16-12-11-15-28(27)29)50-42(60)37(24(4)7-2)49-40(58)32(21-35(54)55)47-38(56)30(17-18-34(52)53)46-39(57)31(45-25(5)51)19-26-13-9-8-10-14-26/h8-16,22-24,30-33,36-37,44H,6-7,17-21H2,1-5H3,(H,45,51)(H,46,57)(H,47,56)(H,48,59)(H,49,58)(H,50,60)(H,52,53)(H,54,55)(H,61,62)
InChIKeyCAOZFSYRDJCUQV-UHFFFAOYSA-N
XLogP1.40
TPSA302.29 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.97
LogP ≤ 51.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Analyze 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175927708
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18293688
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18295121
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251887
(3S)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 56671554
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266382
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266383
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 71571930
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19944636
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 10581211
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid
CID 70093474

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 19074157) is 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC.
What is the InChIKey of 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is CAOZFSYRDJCUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N7O12/c1-6-23(3)36(41(59)48-33(43(61)62)20-27-22-44-29-16-12-11-15-28(27)29)50-42(60)37(24(4)7-2)49-40(58)32(21-35(54)55)47-38(56)30(17-18-34(52)53)46-39(57)31(45-25(5)51)19-26-13-9-8-10-14-26/h8-16,22-24,30-33,36-37,44H,6-7,17-21H2,1-5H3,(H,45,51)(H,46,57)(H,47,56)(H,48,59)(H,49,58)(H,50,60)(H,52,53)(H,54,55)(H,61,62).
What are the key properties of 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 863.97 g/mol, XLogP of 1.40, 25 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19074157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).