N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide

C37H36FN3O4 — CID 68962951

IUPACN-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC3[C@H]2C(=O)CN3C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C37H36FN3O4/c1-37(2,3)26-15-13-25(14-16-26)34(43)39-30(21-23-11-17-27(38)18-12-23)36(45)40-20-19-31-33(40)32(42)22-41(31)35(44)29-10-6-8-24-7-4-5-9-28(24)29/h4-18,30-31,33H,19-22H2,1-3H3,(H,39,43)/t30-,31?,33-/m0/s1
InChIKeyCMXYJLIIPCMRPP-NCNGZOBXSA-N
MW605.71 g/mol
LogP5.31
Rot. Bonds6

About N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide (PubChem CID 68962951) has the molecular formula C37H36FN3O4 and a molecular weight of 605.71 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide
PubChem CID68962951
Molecular FormulaC37H36FN3O4
Molecular Weight605.71 g/mol
Exact Mass605.27
IUPAC NameN-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC3[C@H]2C(=O)CN3C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C37H36FN3O4/c1-37(2,3)26-15-13-25(14-16-26)34(43)39-30(21-23-11-17-27(38)18-12-23)36(45)40-20-19-31-33(40)32(42)22-41(31)35(44)29-10-6-8-24-7-4-5-9-28(24)29/h4-18,30-31,33H,19-22H2,1-3H3,(H,39,43)/t30-,31?,33-/m0/s1
InChIKeyCMXYJLIIPCMRPP-NCNGZOBXSA-N
XLogP5.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide (CID 68962951) is N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC3[C@H]2C(=O)CN3C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?
The InChIKey is CMXYJLIIPCMRPP-NCNGZOBXSA-N. The full InChI is InChI=1S/C37H36FN3O4/c1-37(2,3)26-15-13-25(14-16-26)34(43)39-30(21-23-11-17-27(38)18-12-23)36(45)40-20-19-31-33(40)32(42)22-41(31)35(44)29-10-6-8-24-7-4-5-9-28(24)29/h4-18,30-31,33H,19-22H2,1-3H3,(H,39,43)/t30-,31?,33-/m0/s1.
What are the key properties of N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide?
N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide has a molecular weight of 605.71 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6aS)-4-(naphthalene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 68962951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).