(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

C28H30F2N6O3 — CID 138545155

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)Nc1nc2ccccc2o1)c1ncc(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C28H30F2N6O3/c1-16-7-5-6-12-36(16)25(37)14-22(35-28-34-21-8-3-4-9-24(21)39-28)27(38)32-17(2)26-31-15-23(33-26)19-11-10-18(29)13-20(19)30/h3-4,8-11,13,15-17,22H,5-7,12,14H2,1-2H3,(H,31,33)(H,32,38)(H,34,35)/t16-,17-,22-/m0/s1
InChIKeyFXYLHBWFDTYHAJ-HOIFWPIMSA-N
MW536.58 g/mol
LogP4.95
Rot. Bonds8

About (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (PubChem CID 138545155) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
PubChem CID138545155
Molecular FormulaC28H30F2N6O3
Molecular Weight536.58 g/mol
Exact Mass536.23
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)Nc1nc2ccccc2o1)c1ncc(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C28H30F2N6O3/c1-16-7-5-6-12-36(16)25(37)14-22(35-28-34-21-8-3-4-9-24(21)39-28)27(38)32-17(2)26-31-15-23(33-26)19-11-10-18(29)13-20(19)30/h3-4,8-11,13,15-17,22H,5-7,12,14H2,1-2H3,(H,31,33)(H,32,38)(H,34,35)/t16-,17-,22-/m0/s1
InChIKeyFXYLHBWFDTYHAJ-HOIFWPIMSA-N
XLogP4.95
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (CID 138545155) is (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)Nc1nc2ccccc2o1)c1ncc(-c2ccc(F)cc2F)[nH]1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The InChIKey is FXYLHBWFDTYHAJ-HOIFWPIMSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-16-7-5-6-12-36(16)25(37)14-22(35-28-34-21-8-3-4-9-24(21)39-28)27(38)32-17(2)26-31-15-23(33-26)19-11-10-18(29)13-20(19)30/h3-4,8-11,13,15-17,22H,5-7,12,14H2,1-2H3,(H,31,33)(H,32,38)(H,34,35)/t16-,17-,22-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide has a molecular weight of 536.58 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 138545155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).