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

C17H27N5O6 — CID 145455890

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O6/c1-9(2)5-13(16(26)21-12(17(27)28)3-4-14(23)24)22-15(25)11(18)6-10-7-19-8-20-10/h7-9,11-13H,3-6,18H2,1-2H3,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t11-,12-,13-/m0/s1
InChIKeyOQDLKDUVMTUPPG-AVGNSLFASA-N
MW397.43 g/mol
LogP-0.76
Rot. Bonds12

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 145455890) has the molecular formula C17H27N5O6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID145455890
Molecular FormulaC17H27N5O6
Molecular Weight397.43 g/mol
Exact Mass397.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O6/c1-9(2)5-13(16(26)21-12(17(27)28)3-4-14(23)24)22-15(25)11(18)6-10-7-19-8-20-10/h7-9,11-13H,3-6,18H2,1-2H3,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t11-,12-,13-/m0/s1
InChIKeyOQDLKDUVMTUPPG-AVGNSLFASA-N
XLogP-0.76
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 91974457
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18496829
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18494698
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 22706577
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18494845
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 18496742
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18496986
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18494839
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 70141229
5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18496629
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid
CID 134827266
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 145455820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 145455890) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is OQDLKDUVMTUPPG-AVGNSLFASA-N. The full InChI is InChI=1S/C17H27N5O6/c1-9(2)5-13(16(26)21-12(17(27)28)3-4-14(23)24)22-15(25)11(18)6-10-7-19-8-20-10/h7-9,11-13H,3-6,18H2,1-2H3,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 397.43 g/mol, XLogP of -0.76, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145455890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).