methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C26H31N3O3 — CID 140809227

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 140809227) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 140809227
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(C)ccc3c2)C1)C(C)C
• InChI: InChI=1S/C26H31N3O3/c1-16(2)24(28-26(31)32-4)25(30)29-11-5-6-23(29)22-14-21(15-27-22)20-10-9-18-12-17(3)7-8-19(18)13-20/h7-10,12-13,15-16,23-24H,5-6,11,14H2,1-4H3,(H,28,31)/t23-,24-/m0/s1
• InChIKey: HZXOSUIFBQNLJJ-ZEQRLZLVSA-N
• XLogP: 4.71
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 140809227) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(C)ccc3c2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is HZXOSUIFBQNLJJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-16(2)24(28-26(31)32-4)25(30)29-11-5-6-23(29)22-14-21(15-27-22)20-10-9-18-12-17(3)7-8-19(18)13-20/h7-10,12-13,15-16,23-24H,5-6,11,14H2,1-4H3,(H,28,31)/t23-,24-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-(6-methylnaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).