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

C37H36FN3O4 — CID 68962398

IUPAC4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C37H36FN3O4/c1-37(2,3)28-14-12-25(13-15-28)34(43)39-30(20-23-8-16-29(38)17-9-23)36(45)40-19-18-31-33(40)32(42)22-41(31)35(44)27-11-10-24-6-4-5-7-26(24)21-27/h4-17,21,30-31,33H,18-20,22H2,1-3H3,(H,39,43)
InChIKeyGMLJJFZYMVECKG-UHFFFAOYSA-N
MW605.71 g/mol
LogP5.31
Rot. Bonds6

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

4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 68962398) has the molecular formula C37H36FN3O4 and a molecular weight of 605.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide
PubChem CID68962398
Molecular FormulaC37H36FN3O4
Molecular Weight605.71 g/mol
Exact Mass605.27
IUPAC Name4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C37H36FN3O4/c1-37(2,3)28-14-12-25(13-15-28)34(43)39-30(20-23-8-16-29(38)17-9-23)36(45)40-19-18-31-33(40)32(42)22-41(31)35(44)27-11-10-24-6-4-5-7-26(24)21-27/h4-17,21,30-31,33H,18-20,22H2,1-3H3,(H,39,43)
InChIKeyGMLJJFZYMVECKG-UHFFFAOYSA-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

Analyze 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10394326
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]-4-fluoronaphthalene-1-carboxamide
CID 25218664
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]-4-methylnaphthalene-1-carboxamide
CID 25218665
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-2-carboxamide
CID 25218667
naphth-2-oyl-Val-DL-Pro-DL-Val-CF3
CID 44298619
2-(1-Benzoylpiperidin-4-ylidene)-N-{(3R)-1-[(6-fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}acetamide
CID 9847583
N-((S)-1-((3aR,6aS)-4-benzoyl-6-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl)-4-methyl-1-oxopentan-2-yl)-4-tert-butylbenzamide
CID 11191320
N-{(3R)-1-[(6-Fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}biphenyl-2-carboxamide
CID 45267629
N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]naphthalene-2-carboxamide
CID 68182839
N-[(2S)-1-[[(2S)-1-[[(3S)-1-(cyclohexylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]naphthalene-1-carboxamide
CID 68304620
N-[(2S)-1-[[(2S)-1-[[(3S)-4-methyl-1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 68305511
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 9939020

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide (CID 68962398) is 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?
The InChIKey is GMLJJFZYMVECKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O4/c1-37(2,3)28-14-12-25(13-15-28)34(43)39-30(20-23-8-16-29(38)17-9-23)36(45)40-19-18-31-33(40)32(42)22-41(31)35(44)27-11-10-24-6-4-5-7-26(24)21-27/h4-17,21,30-31,33H,18-20,22H2,1-3H3,(H,39,43).
What are the key properties of 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide 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 4-tert-butyl-N-[3-(4-fluorophenyl)-1-[4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 68962398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).