2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

C22H36N6O7 — CID 22705802

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(C)C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H36N6O7/c1-5-12(4)18(21(33)27-16(22(34)35)8-17(29)30)28-20(32)15(7-13-9-24-10-25-13)26-19(31)14(23)6-11(2)3/h9-12,14-16,18H,5-8,23H2,1-4H3,(H,24,25)(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35)
InChIKeyIBFWKZMJLJZKSK-UHFFFAOYSA-N
MW496.57 g/mol
LogP-0.61
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 22705802) has the molecular formula C22H36N6O7 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
PubChem CID22705802
Molecular FormulaC22H36N6O7
Molecular Weight496.57 g/mol
Exact Mass496.26
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(C)C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H36N6O7/c1-5-12(4)18(21(33)27-16(22(34)35)8-17(29)30)28-20(32)15(7-13-9-24-10-25-13)26-19(31)14(23)6-11(2)3/h9-12,14-16,18H,5-8,23H2,1-4H3,(H,24,25)(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35)
InChIKeyIBFWKZMJLJZKSK-UHFFFAOYSA-N
XLogP-0.61
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22706182
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222141
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18222124
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22703806
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221394
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145455869
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18250664
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18265818
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18306032
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18249882
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22655465
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18258662

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 22705802) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(C)C)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The InChIKey is IBFWKZMJLJZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O7/c1-5-12(4)18(21(33)27-16(22(34)35)8-17(29)30)28-20(32)15(7-13-9-24-10-25-13)26-19(31)14(23)6-11(2)3/h9-12,14-16,18H,5-8,23H2,1-4H3,(H,24,25)(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 496.57 g/mol, XLogP of -0.61, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22705802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).