(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate

C15H23N5O2Se2-2 — CID 177399579

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C[Se-])CC[Se-]
InChIInChI=1S/C15H25N5O2Se2/c16-12(6-11-7-17-9-18-11)15(22)20-4-1-2-13(20)14(21)19-10(8-24)3-5-23/h7,9-10,12-13,23-24H,1-6,8,16H2,(H,17,18)(H,19,21)/p-2/t10-,12-,13-/m0/s1
InChIKeyLBZTVZANKKVZQQ-DRZSPHRISA-L
MW463.30 g/mol
LogP-0.68
Rot. Bonds8

About (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate

(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate (PubChem CID 177399579) has the molecular formula C15H23N5O2Se2-2 and a molecular weight of 463.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate
PubChem CID177399579
Molecular FormulaC15H23N5O2Se2-2
Molecular Weight463.30 g/mol
Exact Mass465.02
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C[Se-])CC[Se-]
InChIInChI=1S/C15H25N5O2Se2/c16-12(6-11-7-17-9-18-11)15(22)20-4-1-2-13(20)14(21)19-10(8-24)3-5-23/h7,9-10,12-13,23-24H,1-6,8,16H2,(H,17,18)(H,19,21)/p-2/t10-,12-,13-/m0/s1
InChIKeyLBZTVZANKKVZQQ-DRZSPHRISA-L
XLogP-0.68
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 159191538
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-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
CID 18498222
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498223
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498362
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18498297
2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18221505
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18498301
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101214042
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide
CID 70362258
2-[[5-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18498334
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate (CID 177399579) is (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate is N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C[Se-])CC[Se-].
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate?
The InChIKey is LBZTVZANKKVZQQ-DRZSPHRISA-L. The full InChI is InChI=1S/C15H25N5O2Se2/c16-12(6-11-7-17-9-18-11)15(22)20-4-1-2-13(20)14(21)19-10(8-24)3-5-23/h7,9-10,12-13,23-24H,1-6,8,16H2,(H,17,18)(H,19,21)/p-2/t10-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate?
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate has a molecular weight of 463.30 g/mol, XLogP of -0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate is sourced from PubChem (CID 177399579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).