[(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid

C26H32BrF3N2O4 — CID 67305398

About [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid

[(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid (PubChem CID 67305398) has the molecular formula C26H32BrF3N2O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 67305398
• Molecular Formula: C26H32BrF3N2O4
• Molecular Weight: 573.45 g/mol
• Exact Mass: 572.15
• IUPAC Name: [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C(Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C(F)(F)F)Oc2ccc(Br)cc21
• InChI: InChI=1S/C26H32BrF3N2O4/c1-24(2,3)32(23(34)35)20(12-16-8-6-5-7-9-16)21(33)15-31-19-14-25(4,26(28,29)30)36-22-11-10-17(27)13-18(19)22/h5-11,13,19-21,31,33H,12,14-15H2,1-4H3,(H,34,35)/t19-,20?,21+,25?/m0/s1
• InChIKey: HTEQFURFGHZBCI-XWABULLXSA-N
• XLogP: 5.93
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid (CID 67305398) is [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C(Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C(F)(F)F)Oc2ccc(Br)cc21.

What is the InChIKey of [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?

The InChIKey is HTEQFURFGHZBCI-XWABULLXSA-N. The full InChI is InChI=1S/C26H32BrF3N2O4/c1-24(2,3)32(23(34)35)20(12-16-8-6-5-7-9-16)21(33)15-31-19-14-25(4,26(28,29)30)36-22-11-10-17(27)13-18(19)22/h5-11,13,19-21,31,33H,12,14-15H2,1-4H3,(H,34,35)/t19-,20?,21+,25?/m0/s1.

What are the key properties of [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid?

[(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 573.45 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67305398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).