N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide

C31H36F2N2O4 — CID 11156931

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide (PubChem CID 11156931) has the molecular formula C31H36F2N2O4 and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
• PubChem CID: 11156931
• Molecular Formula: C31H36F2N2O4
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
• SMILES: CC(C)(C)Oc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1ccccc1)CCO2
• InChI: InChI=1S/C31H36F2N2O4/c1-31(2,3)39-24-9-10-29-25(18-24)26(11-12-38-29)34-19-28(36)27(15-21-13-22(32)17-23(33)14-21)35-30(37)16-20-7-5-4-6-8-20/h4-10,13-14,17-18,26-28,34,36H,11-12,15-16,19H2,1-3H3,(H,35,37)/t26-,27-,28+/m0/s1
• InChIKey: MQEUWAVACRNNMC-HZFUHODCSA-N
• XLogP: 4.89
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide (CID 11156931) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide is CC(C)(C)Oc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1ccccc1)CCO2.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide?

The InChIKey is MQEUWAVACRNNMC-HZFUHODCSA-N. The full InChI is InChI=1S/C31H36F2N2O4/c1-31(2,3)39-24-9-10-29-25(18-24)26(11-12-38-29)34-19-28(36)27(15-21-13-22(32)17-23(33)14-21)35-30(37)16-20-7-5-4-6-8-20/h4-10,13-14,17-18,26-28,34,36H,11-12,15-16,19H2,1-3H3,(H,35,37)/t26-,27-,28+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide has a molecular weight of 538.64 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11156931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).