(2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid

C22H22N4O7 — CID 139408443

IUPAC(2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C22H22N4O7/c1-32-22(31)25-21-24-16-11-14(19(28)13-5-3-2-4-6-13)7-9-17(16)26(21)12-33-18(27)10-8-15(23)20(29)30/h2-7,9,11,15H,8,10,12,23H2,1H3,(H,29,30)(H,24,25,31)/t15-/m0/s1
InChIKeyCIMZWDZAMAIBBZ-HNNXBMFYSA-N
MW454.44 g/mol
LogP2.14
Rot. Bonds9

About (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid

(2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid (PubChem CID 139408443) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid
PubChem CID139408443
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Name(2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C22H22N4O7/c1-32-22(31)25-21-24-16-11-14(19(28)13-5-3-2-4-6-13)7-9-17(16)26(21)12-33-18(27)10-8-15(23)20(29)30/h2-7,9,11,15H,8,10,12,23H2,1H3,(H,29,30)(H,24,25,31)/t15-/m0/s1
InChIKeyCIMZWDZAMAIBBZ-HNNXBMFYSA-N
XLogP2.14
TPSA162.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid (CID 139408443) is (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid is COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is CIMZWDZAMAIBBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-32-22(31)25-21-24-16-11-14(19(28)13-5-3-2-4-6-13)7-9-17(16)26(21)12-33-18(27)10-8-15(23)20(29)30/h2-7,9,11,15H,8,10,12,23H2,1H3,(H,29,30)(H,24,25,31)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid?
(2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 454.44 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 139408443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).