N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

C29H35FN4O4 — CID 58640044

IUPACN-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
SMILESCc1cc(C(=O)N2CC(=O)[C@@H]3[C@H]2CCN3C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N(C)C)cc2)ccc1F
InChIInChI=1S/C29H35FN4O4/c1-17(2)14-23(31-27(36)19-6-9-21(10-7-19)32(4)5)29(38)33-13-12-24-26(33)25(35)16-34(24)28(37)20-8-11-22(30)18(3)15-20/h6-11,15,17,23-24,26H,12-14,16H2,1-5H3,(H,31,36)/t23-,24+,26-/m0/s1
InChIKeyQXWHXXSPNDBEQP-GSLIJJQTSA-N
MW522.62 g/mol
LogP3.04
Rot. Bonds7

About N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 58640044) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
PubChem CID58640044
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC NameN-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
SMILESCc1cc(C(=O)N2CC(=O)[C@@H]3[C@H]2CCN3C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N(C)C)cc2)ccc1F
InChIInChI=1S/C29H35FN4O4/c1-17(2)14-23(31-27(36)19-6-9-21(10-7-19)32(4)5)29(38)33-13-12-24-26(33)25(35)16-34(24)28(37)20-8-11-22(30)18(3)15-20/h6-11,15,17,23-24,26H,12-14,16H2,1-5H3,(H,31,36)/t23-,24+,26-/m0/s1
InChIKeyQXWHXXSPNDBEQP-GSLIJJQTSA-N
XLogP3.04
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 58640044) is N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is Cc1cc(C(=O)N2CC(=O)[C@@H]3[C@H]2CCN3C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N(C)C)cc2)ccc1F.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is QXWHXXSPNDBEQP-GSLIJJQTSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17(2)14-23(31-27(36)19-6-9-21(10-7-19)32(4)5)29(38)33-13-12-24-26(33)25(35)16-34(24)28(37)20-8-11-22(30)18(3)15-20/h6-11,15,17,23-24,26H,12-14,16H2,1-5H3,(H,31,36)/t23-,24+,26-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 522.62 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aR,6aS)-4-(4-fluoro-3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 58640044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).