N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide

C20H23N5O2 — CID 126615756

IUPACN-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H](CCn1ccnc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5O2/c1-24-11-5-8-18(24)20(27)23-17(9-12-25-13-10-21-15-25)19(26)22-14-16-6-3-2-4-7-16/h2-8,10-11,13,15,17H,9,12,14H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyXLISVTDEJLYVTB-KRWDZBQOSA-N
MW365.44 g/mol
LogP1.73
Rot. Bonds8

About N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide

N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 126615756) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID126615756
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H](CCn1ccnc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5O2/c1-24-11-5-8-18(24)20(27)23-17(9-12-25-13-10-21-15-25)19(26)22-14-16-6-3-2-4-7-16/h2-8,10-11,13,15,17H,9,12,14H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyXLISVTDEJLYVTB-KRWDZBQOSA-N
XLogP1.73
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide (CID 126615756) is N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)N[C@@H](CCn1ccnc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is XLISVTDEJLYVTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-24-11-5-8-18(24)20(27)23-17(9-12-25-13-10-21-15-25)19(26)22-14-16-6-3-2-4-7-16/h2-8,10-11,13,15,17H,9,12,14H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide?
N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 365.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 126615756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).