[2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone

C27H38N2O4S2 — CID 10815788

About [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone

[2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 10815788) has the molecular formula C27H38N2O4S2 and a molecular weight of 518.75 g/mol. Its IUPAC name is [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 10815788
• Molecular Formula: C27H38N2O4S2
• Molecular Weight: 518.75 g/mol
• Exact Mass: 518.23
• IUPAC Name: [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
• SMILES: CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCOCc2ccccc2)cc1N
• InChI: InChI=1S/C27H38N2O4S2/c1-4-34-27(35-5-2)23-13-9-14-29(23)26(30)21-17-24(31-3)25(18-22(21)28)33-16-10-15-32-19-20-11-7-6-8-12-20/h6-8,11-12,17-18,23,27H,4-5,9-10,13-16,19,28H2,1-3H3/t23-/m0/s1
• InChIKey: WPEIDQVYICUZDE-QHCPKHFHSA-N
• XLogP: 5.70
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.75
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (CID 10815788) is [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCOCc2ccccc2)cc1N.

What is the InChIKey of [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?

The InChIKey is WPEIDQVYICUZDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H38N2O4S2/c1-4-34-27(35-5-2)23-13-9-14-29(23)26(30)21-17-24(31-3)25(18-22(21)28)33-16-10-15-32-19-20-11-7-6-8-12-20/h6-8,11-12,17-18,23,27H,4-5,9-10,13-16,19,28H2,1-3H3/t23-/m0/s1.

What are the key properties of [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?

[2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 518.75 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 10815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).