(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

C29H36N4O4S — CID 98205494

IUPAC(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
SMILESCC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H36N4O4S/c1-29(2)24(33-27(36)21-11-6-7-12-22(21)28(33)38-29)26(35)31-23(19-20-9-4-3-5-10-20)25(34)30-13-8-14-32-15-17-37-18-16-32/h3-7,9-12,23-24,28H,8,13-19H2,1-2H3,(H,30,34)(H,31,35)/t23-,24+,28-/m0/s1
InChIKeyQZFSYDPWLFYXEW-JPYHZWLXSA-N
MW536.70 g/mol
LogP2.60
Rot. Bonds9

About (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

(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 (PubChem CID 98205494) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98205494
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC Name(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
SMILESCC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H36N4O4S/c1-29(2)24(33-27(36)21-11-6-7-12-22(21)28(33)38-29)26(35)31-23(19-20-9-4-3-5-10-20)25(34)30-13-8-14-32-15-17-37-18-16-32/h3-7,9-12,23-24,28H,8,13-19H2,1-2H3,(H,30,34)(H,31,35)/t23-,24+,28-/m0/s1
InChIKeyQZFSYDPWLFYXEW-JPYHZWLXSA-N
XLogP2.60
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoate
CID 7094854
(2S)-2-[[(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 40853528
(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)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40944879
(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)-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
(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
(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095351
(3R,9bS)-N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40915878
N-[1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55342022
(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 163082651

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of (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?
The InChIKey is QZFSYDPWLFYXEW-JPYHZWLXSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-29(2)24(33-27(36)21-11-6-7-12-22(21)28(33)38-29)26(35)31-23(19-20-9-4-3-5-10-20)25(34)30-13-8-14-32-15-17-37-18-16-32/h3-7,9-12,23-24,28H,8,13-19H2,1-2H3,(H,30,34)(H,31,35)/t23-,24+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.70 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98205494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).