N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C29H31N5O3S — CID 100560775

About N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100560775) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100560775
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1OC
• InChI: InChI=1S/C29H31N5O3S/c1-5-26(35)31-23-12-11-20(16-25(23)36-4)34-28(27(32-29(34)38)24-10-6-7-13-30-24)22-15-18(2)33(19(22)3)17-21-9-8-14-37-21/h6-16,27-28H,5,17H2,1-4H3,(H,31,35)(H,32,38)/t27-,28-/m0/s1
• InChIKey: VVPLVWXBKZCBAT-NSOVKSMOSA-N
• XLogP: 5.68
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100560775) is N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

What is the SMILES notation for N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The canonical SMILES for N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)cc1OC.

What is the InChIKey of N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The InChIKey is VVPLVWXBKZCBAT-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-5-26(35)31-23-12-11-20(16-25(23)36-4)34-28(27(32-29(34)38)24-10-6-7-13-30-24)22-15-18(2)33(19(22)3)17-21-9-8-14-37-21/h6-16,27-28H,5,17H2,1-4H3,(H,31,35)(H,32,38)/t27-,28-/m0/s1.

What are the key properties of N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 529.67 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100560775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).