methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate

C54H63F2N5O6 — CID 159296670

About methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate

methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate (PubChem CID 159296670) has the molecular formula C54H63F2N5O6 and a molecular weight of 916.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate
• PubChem CID: 159296670
• Molecular Formula: C54H63F2N5O6
• Molecular Weight: 916.12 g/mol
• Exact Mass: 915.47
• IUPAC Name: methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(C)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(C)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C31H33F2N3O3.C23H30N2O3/c1-17(2)27(35-29(38)39-4)28(37)36-16-30(9-10-30)14-26(36)25-13-20(15-34-25)19-6-8-22-21-7-5-18(3)11-23(21)31(32,33)24(22)12-19;1-13(2)18(12-21(26)28-4)23(27)25-17-7-6-15(10-17)22(25)20-11-16-9-14(3)5-8-19(16)24-20/h5-8,11-12,15,17,26-27H,9-10,13-14,16H2,1-4H3,(H,35,38);5,8-9,13,15,17-18,22H,6-7,10-12H2,1-4H3/t26?,27-;15-,17+,18-,22-/m00/s1
• InChIKey: LAUQQFWYTXFWON-IRQPIMBXSA-N
• XLogP: 9.90
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.12
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?

The IUPAC name of methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate (CID 159296670) is methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate.

What is the SMILES notation for methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?

The canonical SMILES for methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(C)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(C)ccc2-3)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?

The InChIKey is LAUQQFWYTXFWON-IRQPIMBXSA-N. The full InChI is InChI=1S/C31H33F2N3O3.C23H30N2O3/c1-17(2)27(35-29(38)39-4)28(37)36-16-30(9-10-30)14-26(36)25-13-20(15-34-25)19-6-8-22-21-7-5-18(3)11-23(21)31(32,33)24(22)12-19;1-13(2)18(12-21(26)28-4)23(27)25-17-7-6-15(10-17)22(25)20-11-16-9-14(3)5-8-19(16)24-20/h5-8,11-12,15,17,26-27H,9-10,13-14,16H2,1-4H3,(H,35,38);5,8-9,13,15,17-18,22H,6-7,10-12H2,1-4H3/t26?,27-;15-,17+,18-,22-/m00/s1.

What are the key properties of methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?

methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate has a molecular weight of 916.12 g/mol, XLogP of 9.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate is sourced from PubChem (CID 159296670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).