methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H28BrN3O3 — CID 157180056

About methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157180056) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157180056
• Molecular Formula: C25H28BrN3O3
• Molecular Weight: 498.42 g/mol
• Exact Mass: 497.13
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3ccccc23)C1)C(C)C
• InChI: InChI=1S/C25H28BrN3O3/c1-15(2)23(28-25(31)32-3)24(30)29-12-6-9-22(29)21-13-16(14-27-21)17-10-11-20(26)19-8-5-4-7-18(17)19/h4-5,7-8,10-11,14-15,22-23H,6,9,12-13H2,1-3H3,(H,28,31)/t22-,23-/m0/s1
• InChIKey: QLEDEQWOWLNEAX-GOTSBHOMSA-N
• XLogP: 5.16
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157180056) is methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3ccccc23)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QLEDEQWOWLNEAX-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-15(2)23(28-25(31)32-3)24(30)29-12-6-9-22(29)21-13-16(14-27-21)17-10-11-20(26)19-8-5-4-7-18(17)19/h4-5,7-8,10-11,14-15,22-23H,6,9,12-13H2,1-3H3,(H,28,31)/t22-,23-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 498.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157180056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).