N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C30H32N6O2S — CID 100560419

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

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100560419) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100560419
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-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(Cc3cccnc3)c2C)cc1OC
• InChI: InChI=1S/C30H32N6O2S/c1-5-27(37)33-24-12-11-22(16-26(24)38-4)36-29(28(34-30(36)39)25-10-6-7-14-32-25)23-15-19(2)35(20(23)3)18-21-9-8-13-31-17-21/h6-17,28-29H,5,18H2,1-4H3,(H,33,37)(H,34,39)/t28-,29+/m0/s1
• InChIKey: DVAZSHCGMILYHD-URLMMPGGSA-N
• XLogP: 5.48
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.48
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,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100560419) is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-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(Cc3cccnc3)c2C)cc1OC.

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

The InChIKey is DVAZSHCGMILYHD-URLMMPGGSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-5-27(37)33-24-12-11-22(16-26(24)38-4)36-29(28(34-30(36)39)25-10-6-7-14-32-25)23-15-19(2)35(20(23)3)18-21-9-8-13-31-17-21/h6-17,28-29H,5,18H2,1-4H3,(H,33,37)(H,34,39)/t28-,29+/m0/s1.

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

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 540.69 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100560419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).