N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C29H40FN5O2 — CID 67408996

IUPACN-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2C1CCCC1)C(C)(C)C
InChIInChI=1S/C29H40FN5O2/c1-17(31-5)27(36)33-26(29(2,3)4)28(37)34-13-12-24-25(34)22(16-35(24)19-8-6-7-9-19)21-15-32-23-14-18(30)10-11-20(21)23/h10-11,14-17,19,24-26,31-32H,6-9,12-13H2,1-5H3,(H,33,36)
InChIKeySHCIWDYEZBBNOJ-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.01
Rot. Bonds6

About N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 67408996) has the molecular formula C29H40FN5O2 and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID67408996
Molecular FormulaC29H40FN5O2
Molecular Weight509.67 g/mol
Exact Mass509.32
IUPAC NameN-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2C1CCCC1)C(C)(C)C
InChIInChI=1S/C29H40FN5O2/c1-17(31-5)27(36)33-26(29(2,3)4)28(37)34-13-12-24-25(34)22(16-35(24)19-8-6-7-9-19)21-15-32-23-14-18(30)10-11-20(21)23/h10-11,14-17,19,24-26,31-32H,6-9,12-13H2,1-5H3,(H,33,36)
InChIKeySHCIWDYEZBBNOJ-UHFFFAOYSA-N
XLogP4.01
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 67408996) is N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2C1CCCC1)C(C)(C)C.
What is the InChIKey of N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is SHCIWDYEZBBNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O2/c1-17(31-5)27(36)33-26(29(2,3)4)28(37)34-13-12-24-25(34)22(16-35(24)19-8-6-7-9-19)21-15-32-23-14-18(30)10-11-20(21)23/h10-11,14-17,19,24-26,31-32H,6-9,12-13H2,1-5H3,(H,33,36).
What are the key properties of N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 509.67 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67408996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).