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

C26H31FN4O2 — CID 11316876

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
SMILESO=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C26H31FN4O2/c27-20-10-11-23-19(17-20)12-14-31(23)15-13-28-25(32)22(16-18-6-2-1-3-7-18)30-26-29-21-8-4-5-9-24(21)33-26/h4-5,8-11,17-18,22H,1-3,6-7,12-16H2,(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyBKAMPSRSQOUJKP-QFIPXVFZSA-N
MW450.56 g/mol
LogP4.90
Rot. Bonds8

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

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide (PubChem CID 11316876) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
PubChem CID11316876
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
SMILESO=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C26H31FN4O2/c27-20-10-11-23-19(17-20)12-14-31(23)15-13-28-25(32)22(16-18-6-2-1-3-7-18)30-26-29-21-8-4-5-9-24(21)33-26/h4-5,8-11,17-18,22H,1-3,6-7,12-16H2,(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyBKAMPSRSQOUJKP-QFIPXVFZSA-N
XLogP4.90
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.90
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-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide (CID 11316876) is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide is O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
The InChIKey is BKAMPSRSQOUJKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31FN4O2/c27-20-10-11-23-19(17-20)12-14-31(23)15-13-28-25(32)22(16-18-6-2-1-3-7-18)30-26-29-21-8-4-5-9-24(21)33-26/h4-5,8-11,17-18,22H,1-3,6-7,12-16H2,(H,28,32)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide has a molecular weight of 450.56 g/mol, XLogP of 4.90, 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-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide is sourced from PubChem (CID 11316876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).