(3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C24H37N3O4S — CID 18395720

IUPAC(3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CN(C(C)C)C(C)C)cc3)[C@H]12
InChIInChI=1S/C24H37N3O4S/c1-15(2)21-22-20(27(24(21)29)32(7,30)31)12-13-25(22)23(28)19-10-8-18(9-11-19)14-26(16(3)4)17(5)6/h8-11,15-17,20-22H,12-14H2,1-7H3/t20-,21+,22-/m0/s1
InChIKeyQIUUUMAQDARUGK-BDTNDASRSA-N
MW463.64 g/mol
LogP2.96
Rot. Bonds7

About (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395720) has the molecular formula C24H37N3O4S and a molecular weight of 463.64 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395720
Molecular FormulaC24H37N3O4S
Molecular Weight463.64 g/mol
Exact Mass463.25
IUPAC Name(3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CN(C(C)C)C(C)C)cc3)[C@H]12
InChIInChI=1S/C24H37N3O4S/c1-15(2)21-22-20(27(24(21)29)32(7,30)31)12-13-25(22)23(28)19-10-8-18(9-11-19)14-26(16(3)4)17(5)6/h8-11,15-17,20-22H,12-14H2,1-7H3/t20-,21+,22-/m0/s1
InChIKeyQIUUUMAQDARUGK-BDTNDASRSA-N
XLogP2.96
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

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CID 10906215
methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate
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CID 70105920
(3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 70088967
(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
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CID 70132512
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(3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
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CID 70107063
(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395722

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395720) is (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CN(C(C)C)C(C)C)cc3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is QIUUUMAQDARUGK-BDTNDASRSA-N. The full InChI is InChI=1S/C24H37N3O4S/c1-15(2)21-22-20(27(24(21)29)32(7,30)31)12-13-25(22)23(28)19-10-8-18(9-11-19)14-26(16(3)4)17(5)6/h8-11,15-17,20-22H,12-14H2,1-7H3/t20-,21+,22-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 463.64 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[4-[[di(propan-2-yl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).