(3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C27H33N3O4S — CID 40826429

IUPAC(3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1cccc(OC)c1
InChIInChI=1S/C27H33N3O4S/c1-6-16(2)21(23(31)28-15-17-10-9-11-18(14-17)34-5)29-24(32)22-27(3,4)35-26-20-13-8-7-12-19(20)25(33)30(22)26/h7-14,16,21-22,26H,6,15H2,1-5H3,(H,28,31)(H,29,32)/t16-,21+,22-,26+/m1/s1
InChIKeyPRSHHZQEAOIMQF-DDKZFYNRSA-N
MW495.65 g/mol
LogP3.89
Rot. Bonds8

About (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 40826429) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID40826429
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1cccc(OC)c1
InChIInChI=1S/C27H33N3O4S/c1-6-16(2)21(23(31)28-15-17-10-9-11-18(14-17)34-5)29-24(32)22-27(3,4)35-26-20-13-8-7-12-19(20)25(33)30(22)26/h7-14,16,21-22,26H,6,15H2,1-5H3,(H,28,31)(H,29,32)/t16-,21+,22-,26+/m1/s1
InChIKeyPRSHHZQEAOIMQF-DDKZFYNRSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(3R,9bS)-N-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 95374240
(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4970576
(2S)-2-[[(2S,3S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 124861372
(2S,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoic acid
CID 7094693
(3R,9bR)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853490
(3R)-N-[(2S,3R)-1-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 56951774
(2S,3R)-2-[[(2S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 163075405
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3826455
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4907204
(3R,9bS)-2,2-dimethyl-N-[(2S)-4-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40826463
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092723

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 40826429) is (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1cccc(OC)c1.
What is the InChIKey of (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is PRSHHZQEAOIMQF-DDKZFYNRSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-6-16(2)21(23(31)28-15-17-10-9-11-18(14-17)34-5)29-24(32)22-27(3,4)35-26-20-13-8-7-12-19(20)25(33)30(22)26/h7-14,16,21-22,26H,6,15H2,1-5H3,(H,28,31)(H,29,32)/t16-,21+,22-,26+/m1/s1.
What are the key properties of (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 40826429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).