(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide

C27H33FN4O2 — CID 11294227

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C27H33FN4O2/c1-18(17-32-14-13-20-16-21(28)11-12-24(20)32)29-26(33)23(15-19-7-3-2-4-8-19)31-27-30-22-9-5-6-10-25(22)34-27/h5-6,9-12,16,18-19,23H,2-4,7-8,13-15,17H2,1H3,(H,29,33)(H,30,31)/t18-,23-/m0/s1
InChIKeyFLQPTDVBDVSSED-MBSDFSHPSA-N
MW464.59 g/mol
LogP5.29
Rot. Bonds8

About (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide (PubChem CID 11294227) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
PubChem CID11294227
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C27H33FN4O2/c1-18(17-32-14-13-20-16-21(28)11-12-24(20)32)29-26(33)23(15-19-7-3-2-4-8-19)31-27-30-22-9-5-6-10-25(22)34-27/h5-6,9-12,16,18-19,23H,2-4,7-8,13-15,17H2,1H3,(H,29,33)(H,30,31)/t18-,23-/m0/s1
InChIKeyFLQPTDVBDVSSED-MBSDFSHPSA-N
XLogP5.29
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide (CID 11294227) is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide is C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
The InChIKey is FLQPTDVBDVSSED-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-18(17-32-14-13-20-16-21(28)11-12-24(20)32)29-26(33)23(15-19-7-3-2-4-8-19)31-27-30-22-9-5-6-10-25(22)34-27/h5-6,9-12,16,18-19,23H,2-4,7-8,13-15,17H2,1H3,(H,29,33)(H,30,31)/t18-,23-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide has a molecular weight of 464.59 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide is sourced from PubChem (CID 11294227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).