1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

C23H29N5O7 — CID 18265583

IUPAC1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H29N5O7/c24-15(7-8-20(30)31)21(32)26-12-19(29)27-17(22(33)28-9-3-6-18(28)23(34)35)10-13-11-25-16-5-2-1-4-14(13)16/h1-2,4-5,11,15,17-18,25H,3,6-10,12,24H2,(H,26,32)(H,27,29)(H,30,31)(H,34,35)
InChIKeyFZIMLLLESZZGPD-UHFFFAOYSA-N
MW487.51 g/mol
LogP-0.42
Rot. Bonds11

About 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18265583) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18265583
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H29N5O7/c24-15(7-8-20(30)31)21(32)26-12-19(29)27-17(22(33)28-9-3-6-18(28)23(34)35)10-13-11-25-16-5-2-1-4-14(13)16/h1-2,4-5,11,15,17-18,25H,3,6-10,12,24H2,(H,26,32)(H,27,29)(H,30,31)(H,34,35)
InChIKeyFZIMLLLESZZGPD-UHFFFAOYSA-N
XLogP-0.42
TPSA194.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264793
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22705573
1-[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18483668
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22697338
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18294559
1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18477919
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11989724
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18265981
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18261384
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19944857
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18256037
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145457087

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18265583) is 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FZIMLLLESZZGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7/c24-15(7-8-20(30)31)21(32)26-12-19(29)27-17(22(33)28-9-3-6-18(28)23(34)35)10-13-11-25-16-5-2-1-4-14(13)16/h1-2,4-5,11,15,17-18,25H,3,6-10,12,24H2,(H,26,32)(H,27,29)(H,30,31)(H,34,35).
What are the key properties of 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 487.51 g/mol, XLogP of -0.42, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18265583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).