(5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate

C30H36N4O3S — CID 69148790

IUPAC(5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate
SMILESCc1ccc(OC(=O)NC(c2ccccc2)C(C)CN2CC3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C2)s1
InChIInChI=1S/C30H36N4O3S/c1-19-12-13-31-22(4)27(19)29(35)34-17-24-15-33(16-25(24)18-34)14-20(2)28(23-8-6-5-7-9-23)32-30(36)37-26-11-10-21(3)38-26/h5-13,20,24-25,28H,14-18H2,1-4H3,(H,32,36)/t20?,24-,25?,28?/m0/s1
InChIKeyFYXDKGLVEWIGJE-RMBWNNQASA-N
MW532.71 g/mol
LogP5.24
Rot. Bonds7

About (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate

(5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate (PubChem CID 69148790) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate.

Molecular Properties

Compound Name(5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate
PubChem CID69148790
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC Name(5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate
SMILESCc1ccc(OC(=O)NC(c2ccccc2)C(C)CN2CC3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C2)s1
InChIInChI=1S/C30H36N4O3S/c1-19-12-13-31-22(4)27(19)29(35)34-17-24-15-33(16-25(24)18-34)14-20(2)28(23-8-6-5-7-9-23)32-30(36)37-26-11-10-21(3)38-26/h5-13,20,24-25,28H,14-18H2,1-4H3,(H,32,36)/t20?,24-,25?,28?/m0/s1
InChIKeyFYXDKGLVEWIGJE-RMBWNNQASA-N
XLogP5.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
The IUPAC name of (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate (CID 69148790) is (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate.
What is the SMILES notation for (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
The canonical SMILES for (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate is Cc1ccc(OC(=O)NC(c2ccccc2)C(C)CN2CC3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C2)s1.
What is the InChIKey of (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
The InChIKey is FYXDKGLVEWIGJE-RMBWNNQASA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-19-12-13-31-22(4)27(19)29(35)34-17-24-15-33(16-25(24)18-34)14-20(2)28(23-8-6-5-7-9-23)32-30(36)37-26-11-10-21(3)38-26/h5-13,20,24-25,28H,14-18H2,1-4H3,(H,32,36)/t20?,24-,25?,28?/m0/s1.
What are the key properties of (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate?
(5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate has a molecular weight of 532.71 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-2-yl) N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1-phenylpropyl]carbamate is sourced from PubChem (CID 69148790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).