N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide

C17H21N5O3 — CID 126616118

IUPACN-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide
SMILESCC(C)NC(=O)[C@H](CCn1cnc(CC#N)c1)NC(=O)c1ccco1
InChIInChI=1S/C17H21N5O3/c1-12(2)20-16(23)14(21-17(24)15-4-3-9-25-15)6-8-22-10-13(5-7-18)19-11-22/h3-4,9-12,14H,5-6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyREBGJWHXBGJKCI-AWEZNQCLSA-N
MW343.39 g/mol
LogP1.26
Rot. Bonds8

About N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide

N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide (PubChem CID 126616118) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide
PubChem CID126616118
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide
SMILESCC(C)NC(=O)[C@H](CCn1cnc(CC#N)c1)NC(=O)c1ccco1
InChIInChI=1S/C17H21N5O3/c1-12(2)20-16(23)14(21-17(24)15-4-3-9-25-15)6-8-22-10-13(5-7-18)19-11-22/h3-4,9-12,14H,5-6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyREBGJWHXBGJKCI-AWEZNQCLSA-N
XLogP1.26
TPSA112.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide (CID 126616118) is N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide is CC(C)NC(=O)[C@H](CCn1cnc(CC#N)c1)NC(=O)c1ccco1.
What is the InChIKey of N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide?
The InChIKey is REBGJWHXBGJKCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12(2)20-16(23)14(21-17(24)15-4-3-9-25-15)6-8-22-10-13(5-7-18)19-11-22/h3-4,9-12,14H,5-6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide?
N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(cyanomethyl)imidazol-1-yl]-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 126616118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).