2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

C23H30N6O5 — CID 18238303

IUPAC2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H30N6O5/c1-14(24)22(32)29-9-5-8-19(29)21(31)27-17(11-16-12-25-13-26-16)20(30)28-18(23(33)34)10-15-6-3-2-4-7-15/h2-4,6-7,12-14,17-19H,5,8-11,24H2,1H3,(H,25,26)(H,27,31)(H,28,30)(H,33,34)
InChIKeyVOGMBVPTODXZHS-UHFFFAOYSA-N
MW470.53 g/mol
LogP-0.41
Rot. Bonds10

About 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18238303) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID18238303
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H30N6O5/c1-14(24)22(32)29-9-5-8-19(29)21(31)27-17(11-16-12-25-13-26-16)20(30)28-18(23(33)34)10-15-6-3-2-4-7-15/h2-4,6-7,12-14,17-19H,5,8-11,24H2,1H3,(H,25,26)(H,27,31)(H,28,30)(H,33,34)
InChIKeyVOGMBVPTODXZHS-UHFFFAOYSA-N
XLogP-0.41
TPSA170.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70452587
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297265
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238438
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 71361890
2-[[2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22906219
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18238295
2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238418
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19758791
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 50902642
(4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 175717346
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19758790

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 18238303) is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VOGMBVPTODXZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-14(24)22(32)29-9-5-8-19(29)21(31)27-17(11-16-12-25-13-26-16)20(30)28-18(23(33)34)10-15-6-3-2-4-7-15/h2-4,6-7,12-14,17-19H,5,8-11,24H2,1H3,(H,25,26)(H,27,31)(H,28,30)(H,33,34).
What are the key properties of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 470.53 g/mol, XLogP of -0.41, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18238303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).