7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide

C32H36FN3O4 — CID 44570261

IUPAC7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCO2)c1ccc(F)cc1
InChIInChI=1S/C32H36FN3O4/c1-20(22-9-11-24(33)12-10-22)35-32(39)27-17-23(18-30-26(27)8-5-15-40-30)31(38)36-28(16-21-6-3-2-4-7-21)29(37)19-34-25-13-14-25/h2-4,6-7,9-12,17-18,20,25,28-29,34,37H,5,8,13-16,19H2,1H3,(H,35,39)(H,36,38)/t20-,28+,29-/m1/s1
InChIKeyBOCRENYPEJKZOM-IEXUNWISSA-N
MW545.66 g/mol
LogP4.10
Rot. Bonds11

About 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide

7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide (PubChem CID 44570261) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide
PubChem CID44570261
Molecular FormulaC32H36FN3O4
Molecular Weight545.66 g/mol
Exact Mass545.27
IUPAC Name7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCO2)c1ccc(F)cc1
InChIInChI=1S/C32H36FN3O4/c1-20(22-9-11-24(33)12-10-22)35-32(39)27-17-23(18-30-26(27)8-5-15-40-30)31(38)36-28(16-21-6-3-2-4-7-21)29(37)19-34-25-13-14-25/h2-4,6-7,9-12,17-18,20,25,28-29,34,37H,5,8,13-16,19H2,1H3,(H,35,39)(H,36,38)/t20-,28+,29-/m1/s1
InChIKeyBOCRENYPEJKZOM-IEXUNWISSA-N
XLogP4.10
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
The IUPAC name of 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide (CID 44570261) is 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCO2)c1ccc(F)cc1.
What is the InChIKey of 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
The InChIKey is BOCRENYPEJKZOM-IEXUNWISSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-20(22-9-11-24(33)12-10-22)35-32(39)27-17-23(18-30-26(27)8-5-15-40-30)31(38)36-28(16-21-6-3-2-4-7-21)29(37)19-34-25-13-14-25/h2-4,6-7,9-12,17-18,20,25,28-29,34,37H,5,8,13-16,19H2,1H3,(H,35,39)(H,36,38)/t20-,28+,29-/m1/s1.
What are the key properties of 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide?
7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide has a molecular weight of 545.66 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-5,7-dicarboxamide is sourced from PubChem (CID 44570261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).