2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid

C21H33N7O6 — CID 18482533

IUPAC2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C21H33N7O6/c1-11(2)17(21(33)34)27-18(30)14(8-12-9-24-10-25-12)26-19(31)15-4-3-7-28(15)20(32)13(22)5-6-16(23)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)(H,33,34)
InChIKeyQYSKFYYNDSTRRL-UHFFFAOYSA-N
MW479.54 g/mol
LogP-1.75
Rot. Bonds12

About 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18482533) has the molecular formula C21H33N7O6 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID18482533
Molecular FormulaC21H33N7O6
Molecular Weight479.54 g/mol
Exact Mass479.25
IUPAC Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C21H33N7O6/c1-11(2)17(21(33)34)27-18(30)14(8-12-9-24-10-25-12)26-19(31)15-4-3-7-28(15)20(32)13(22)5-6-16(23)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)(H,33,34)
InChIKeyQYSKFYYNDSTRRL-UHFFFAOYSA-N
XLogP-1.75
TPSA213.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698342
(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-[[5-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18498334
3-amino-4-[2-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252217
2-[[6-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18482582
5-amino-2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18498419
2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18482433
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
(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 175727925
5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18496110
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18498379
2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18482382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (CID 18482533) is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is QYSKFYYNDSTRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O6/c1-11(2)17(21(33)34)27-18(30)14(8-12-9-24-10-25-12)26-19(31)15-4-3-7-28(15)20(32)13(22)5-6-16(23)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,31)(H,27,30)(H,33,34).
What are the key properties of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 479.54 g/mol, XLogP of -1.75, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18482533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).