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

C20H32N6O6 — CID 18742870

IUPAC2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O
InChIInChI=1S/C20H32N6O6/c1-3-11(2)16(20(31)32)25-17(28)14(7-12-8-22-10-23-12)24-18(29)15-5-4-6-26(15)19(30)13(21)9-27/h8,10-11,13-16,27H,3-7,9,21H2,1-2H3,(H,22,23)(H,24,29)(H,25,28)(H,31,32)
InChIKeyXWRBCTIVYJWJCM-UHFFFAOYSA-N
MW452.51 g/mol
LogP-1.64
Rot. Bonds11

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

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18742870) has the molecular formula C20H32N6O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
PubChem CID18742870
Molecular FormulaC20H32N6O6
Molecular Weight452.51 g/mol
Exact Mass452.24
IUPAC Name2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O
InChIInChI=1S/C20H32N6O6/c1-3-11(2)16(20(31)32)25-17(28)14(7-12-8-22-10-23-12)24-18(29)15-5-4-6-26(15)19(30)13(21)9-27/h8,10-11,13-16,27H,3-7,9,21H2,1-2H3,(H,22,23)(H,24,29)(H,25,28)(H,31,32)
InChIKeyXWRBCTIVYJWJCM-UHFFFAOYSA-N
XLogP-1.64
TPSA190.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18498383
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18308016
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11520073
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10288116
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18742865
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18742873
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748980
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238438
2-[[4-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18742749
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18482533
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427222
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18260246

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18742870) is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XWRBCTIVYJWJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O6/c1-3-11(2)16(20(31)32)25-17(28)14(7-12-8-22-10-23-12)24-18(29)15-5-4-6-26(15)19(30)13(21)9-27/h8,10-11,13-16,27H,3-7,9,21H2,1-2H3,(H,22,23)(H,24,29)(H,25,28)(H,31,32).
What are the key properties of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 452.51 g/mol, XLogP of -1.64, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18742870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).