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

C34H39FN4O3 — CID 11753412

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

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide (PubChem CID 11753412) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide
• PubChem CID: 11753412
• Molecular Formula: C34H39FN4O3
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.30
• IUPAC Name: (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide
• SMILES: O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
• InChI: InChI=1S/C34H39FN4O3/c35-27-15-16-31-26(20-27)17-18-39(31)21-28(23-41-22-25-11-5-2-6-12-25)36-33(40)30(19-24-9-3-1-4-10-24)38-34-37-29-13-7-8-14-32(29)42-34/h2,5-8,11-16,20,24,28,30H,1,3-4,9-10,17-19,21-23H2,(H,36,40)(H,37,38)/t28-,30+/m1/s1
• InChIKey: YYDWMUXZSMHCTN-DGPALRBDSA-N
• XLogP: 6.48
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide?

The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide (CID 11753412) is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide is O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1.

What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide?

The InChIKey is YYDWMUXZSMHCTN-DGPALRBDSA-N. The full InChI is InChI=1S/C34H39FN4O3/c35-27-15-16-31-26(20-27)17-18-39(31)21-28(23-41-22-25-11-5-2-6-12-25)36-33(40)30(19-24-9-3-1-4-10-24)38-34-37-29-13-7-8-14-32(29)42-34/h2,5-8,11-16,20,24,28,30H,1,3-4,9-10,17-19,21-23H2,(H,36,40)(H,37,38)/t28-,30+/m1/s1.

What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide?

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide has a molecular weight of 570.71 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]propanamide is sourced from PubChem (CID 11753412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).