N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C30H31N5O2S — CID 100728177

About N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100728177) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100728177
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1cccc2ccccc12
• InChI: InChI=1S/C30H31N5O2S/c36-27(32-24-13-5-9-21-8-1-2-11-23(21)24)15-18-35-29(28(33-30(35)38)25-12-3-4-16-31-25)26-14-6-17-34(26)20-22-10-7-19-37-22/h1-6,8-9,11-14,16-17,22,28-29H,7,10,15,18-20H2,(H,32,36)(H,33,38)/t22-,28+,29-/m0/s1
• InChIKey: ROJBQUFQEARRCG-GJDOKZOISA-N
• XLogP: 5.22
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100728177) is N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1cccc2ccccc12.

What is the InChIKey of N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is ROJBQUFQEARRCG-GJDOKZOISA-N. The full InChI is InChI=1S/C30H31N5O2S/c36-27(32-24-13-5-9-21-8-1-2-11-23(21)24)15-18-35-29(28(33-30(35)38)25-12-3-4-16-31-25)26-14-6-17-34(26)20-22-10-7-19-37-22/h1-6,8-9,11-14,16-17,22,28-29H,7,10,15,18-20H2,(H,32,36)(H,33,38)/t22-,28+,29-/m0/s1.

What are the key properties of N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 525.68 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100728177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).