(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

C29H41FN6O3S — CID 53236722

IUPAC(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C29H41FN6O3S/c1-16(2)32-28(39)36-14-20(21-15-40-26(33-21)18-8-10-19(30)11-9-18)23-22(36)12-13-35(23)27(38)24(29(4,5)6)34-25(37)17(3)31-7/h8-11,15-17,20,22-24,31H,12-14H2,1-7H3,(H,32,39)(H,34,37)/t17-,20+,22+,23+,24+/m0/s1
InChIKeyOXCTYRLWDNEVPU-DBZBTXTLSA-N
MW572.75 g/mol
LogP3.57
Rot. Bonds7

About (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 53236722) has the molecular formula C29H41FN6O3S and a molecular weight of 572.75 g/mol. Its IUPAC name is (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID53236722
Molecular FormulaC29H41FN6O3S
Molecular Weight572.75 g/mol
Exact Mass572.29
IUPAC Name(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C29H41FN6O3S/c1-16(2)32-28(39)36-14-20(21-15-40-26(33-21)18-8-10-19(30)11-9-18)23-22(36)12-13-35(23)27(38)24(29(4,5)6)34-25(37)17(3)31-7/h8-11,15-17,20,22-24,31H,12-14H2,1-7H3,(H,32,39)(H,34,37)/t17-,20+,22+,23+,24+/m0/s1
InChIKeyOXCTYRLWDNEVPU-DBZBTXTLSA-N
XLogP3.57
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide with MolForge

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Related Compounds

(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
CID 122189805
(2S)-1-N-[5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 44129274
7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4826410
N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-3,3-dimethylbutanamide
CID 7518402
(2S,4S)-1-[(2S)-2-amino-3-(2-phenyl-1,3-thiazol-4-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 76329221
N-[2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboxamide
CID 127047512
N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboxamide
CID 127047513
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboxamide
CID 127047514
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
CID 122189802
N-(1-cyanopyrrolidin-3-yl)-4-phenylthiazole-2-carboxamide
CID 122590438
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24686506
7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24687207

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (CID 53236722) is (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)NC(C)C)C(C)(C)C.
What is the InChIKey of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is OXCTYRLWDNEVPU-DBZBTXTLSA-N. The full InChI is InChI=1S/C29H41FN6O3S/c1-16(2)32-28(39)36-14-20(21-15-40-26(33-21)18-8-10-19(30)11-9-18)23-22(36)12-13-35(23)27(38)24(29(4,5)6)34-25(37)17(3)31-7/h8-11,15-17,20,22-24,31H,12-14H2,1-7H3,(H,32,39)(H,34,37)/t17-,20+,22+,23+,24+/m0/s1.
What are the key properties of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 572.75 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 53236722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).