methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H62Br2N4O8 — CID 159657557

About methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159657557) has the molecular formula C50H62Br2N4O8 and a molecular weight of 1006.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159657557
• Molecular Formula: C50H62Br2N4O8
• Molecular Weight: 1006.87 g/mol
• Exact Mass: 1004.29
• IUPAC Name: methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1=C2CCCOC2=C(c2ccc(Br)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=C2CCCOC2=C(c2ccc(Br)cc2)C1)C(C)C
• InChI: InChI=1S/2C25H31BrN2O4/c2*1-15(2)22(27-25(30)31-3)24(29)28-12-4-7-21(28)20-14-19(16-8-10-17(26)11-9-16)23-18(20)6-5-13-32-23/h2*8-11,15,21-22H,4-7,12-14H2,1-3H3,(H,27,30)/t21-,22+;21-,22-/m10/s1
• InChIKey: MSJFMFLVQHSKPN-IYKASMSCSA-N
• XLogP: 10.09
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.87
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159657557) is methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1C1=C2CCCOC2=C(c2ccc(Br)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=C2CCCOC2=C(c2ccc(Br)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MSJFMFLVQHSKPN-IYKASMSCSA-N. The full InChI is InChI=1S/2C25H31BrN2O4/c2*1-15(2)22(27-25(30)31-3)24(29)28-12-4-7-21(28)20-14-19(16-8-10-17(26)11-9-16)23-18(20)6-5-13-32-23/h2*8-11,15,21-22H,4-7,12-14H2,1-3H3,(H,27,30)/t21-,22+;21-,22-/m10/s1.

What are the key properties of methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1006.87 g/mol, XLogP of 10.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-(4-bromophenyl)-2,3,4,6-tetrahydrocyclopenta[b]pyran-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159657557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).