(2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide

C30H48N6O3 — CID 50906055

About (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 50906055) has the molecular formula C30H48N6O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 50906055
• Molecular Formula: C30H48N6O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.38
• IUPAC Name: (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCc1c(CNC(=O)[C@@H]2CCCN2)c(CC)c(CNC(=O)[C@@H]2CCCN2)c(CC)c1CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C30H48N6O3/c1-4-19-22(16-34-28(37)25-10-7-13-31-25)20(5-2)24(18-36-30(39)27-12-9-15-33-27)21(6-3)23(19)17-35-29(38)26-11-8-14-32-26/h25-27,31-33H,4-18H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27-/m0/s1
• InChIKey: VLGHRPUIKLGICS-QKDODKLFSA-N
• XLogP: 1.48
• TPSA: 123.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 50906055) is (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide is CCc1c(CNC(=O)[C@@H]2CCCN2)c(CC)c(CNC(=O)[C@@H]2CCCN2)c(CC)c1CNC(=O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VLGHRPUIKLGICS-QKDODKLFSA-N. The full InChI is InChI=1S/C30H48N6O3/c1-4-19-22(16-34-28(37)25-10-7-13-31-25)20(5-2)24(18-36-30(39)27-12-9-15-33-27)21(6-3)23(19)17-35-29(38)26-11-8-14-32-26/h25-27,31-33H,4-18H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27-/m0/s1.

What are the key properties of (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 1.48, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2,4,6-triethyl-3,5-bis[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50906055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).