(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H31N7O5 — CID 45376713

IUPAC(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H31N7O5/c1-11(24-16(27)13(21)4-2-6-20)18(29)26-7-3-5-15(26)17(28)25-14(19(30)31)8-12-9-22-10-23-12/h9-11,13-15H,2-8,20-21H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,30,31)/t11-,13+,14+,15+/m1/s1
InChIKeySHBKGKNGBKRCOA-UNQGMJICSA-N
MW437.50 g/mol
LogP-1.92
Rot. Bonds11

About (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 45376713) has the molecular formula C19H31N7O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID45376713
Molecular FormulaC19H31N7O5
Molecular Weight437.50 g/mol
Exact Mass437.24
IUPAC Name(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H31N7O5/c1-11(24-16(27)13(21)4-2-6-20)18(29)26-7-3-5-15(26)17(28)25-14(19(30)31)8-12-9-22-10-23-12/h9-11,13-15H,2-8,20-21H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,30,31)/t11-,13+,14+,15+/m1/s1
InChIKeySHBKGKNGBKRCOA-UNQGMJICSA-N
XLogP-1.92
TPSA196.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18492921
3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246794
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22652364
2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18307857
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18305754
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18305756
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18305764
5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18305757
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265915
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699263
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18308094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 45376713) is (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is C[C@@H](NC(=O)[C@@H](N)CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SHBKGKNGBKRCOA-UNQGMJICSA-N. The full InChI is InChI=1S/C19H31N7O5/c1-11(24-16(27)13(21)4-2-6-20)18(29)26-7-3-5-15(26)17(28)25-14(19(30)31)8-12-9-22-10-23-12/h9-11,13-15H,2-8,20-21H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,30,31)/t11-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 437.50 g/mol, XLogP of -1.92, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 45376713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).