(3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C28H34N4O4S — CID 29057089

IUPAC(3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@H](C(=O)NCCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H34N4O4S/c1-28(2)23(32-26(35)20-11-6-7-12-21(20)27(32)37-28)25(34)30-22(19-9-4-3-5-10-19)24(33)29-13-8-14-31-15-17-36-18-16-31/h3-7,9-12,22-23,27H,8,13-18H2,1-2H3,(H,29,33)(H,30,34)/t22-,23+,27+/m0/s1
InChIKeyAVASSELKDRUEKH-QHWMMSMNSA-N
MW522.67 g/mol
LogP2.73
Rot. Bonds8

About (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 29057089) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID29057089
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name(3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@H](C(=O)NCCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H34N4O4S/c1-28(2)23(32-26(35)20-11-6-7-12-21(20)27(32)37-28)25(34)30-22(19-9-4-3-5-10-19)24(33)29-13-8-14-31-15-17-36-18-16-31/h3-7,9-12,22-23,27H,8,13-18H2,1-2H3,(H,29,33)(H,30,34)/t22-,23+,27+/m0/s1
InChIKeyAVASSELKDRUEKH-QHWMMSMNSA-N
XLogP2.73
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(3R,9bS)-2,2-dimethyl-N-[(2S)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 98205494
(3S,9bR)-2,2-dimethyl-5-oxo-N-[(1R)-2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 92506690
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734550
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 7094043
(3R,9bS)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41074308
(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853463
(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
(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
(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
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
(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
(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095361

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 29057089) is (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@H](C(=O)NCCCN1CCOCC1)c1ccccc1.
What is the InChIKey of (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is AVASSELKDRUEKH-QHWMMSMNSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-28(2)23(32-26(35)20-11-6-7-12-21(20)27(32)37-28)25(34)30-22(19-9-4-3-5-10-19)24(33)29-13-8-14-31-15-17-36-18-16-31/h3-7,9-12,22-23,27H,8,13-18H2,1-2H3,(H,29,33)(H,30,34)/t22-,23+,27+/m0/s1.
What are the key properties of (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-2,2-dimethyl-N-[(1S)-2-(3-morpholin-4-ylpropylamino)-2-oxo-1-phenylethyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 29057089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).