(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C44H56N4O12S2 — CID 46934360

About (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 46934360) has the molecular formula C44H56N4O12S2 and a molecular weight of 897.08 g/mol. Its IUPAC name is (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 46934360
• Molecular Formula: C44H56N4O12S2
• Molecular Weight: 897.08 g/mol
• Exact Mass: 896.33
• IUPAC Name: (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCOc2ccc(/C=C/C(=O)N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)cc2OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H56N4O12S2/c1-8-61-44(62-9-2)32-12-10-17-47(32)43(51)31-27-36(55-4)37(28-33(31)48(52)53)60-23-11-22-59-34-15-13-29(24-35(34)54-3)14-16-40(49)45-18-20-46(21-19-45)42(50)30-25-38(56-5)41(58-7)39(26-30)57-6/h13-16,24-28,32,44H,8-12,17-23H2,1-7H3/b16-14+/t32-/m0/s1
• InChIKey: BJVFVCLTKDAFRV-OPCSARHGSA-N
• XLogP: 6.92
• TPSA: 168.68 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.08
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 46934360) is (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCOc2ccc(/C=C/C(=O)N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)cc2OC)cc1[N+](=O)[O-].

What is the InChIKey of (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BJVFVCLTKDAFRV-OPCSARHGSA-N. The full InChI is InChI=1S/C44H56N4O12S2/c1-8-61-44(62-9-2)32-12-10-17-47(32)43(51)31-27-36(55-4)37(28-33(31)48(52)53)60-23-11-22-59-34-15-13-29(24-35(34)54-3)14-16-40(49)45-18-20-46(21-19-45)42(50)30-25-38(56-5)41(58-7)39(26-30)57-6/h13-16,24-28,32,44H,8-12,17-23H2,1-7H3/b16-14+/t32-/m0/s1.

What are the key properties of (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 897.08 g/mol, XLogP of 6.92, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46934360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).