methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate

C34H45N9O10S2 — CID 11982459

About methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate

methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate (PubChem CID 11982459) has the molecular formula C34H45N9O10S2 and a molecular weight of 803.92 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate
• PubChem CID: 11982459
• Molecular Formula: C34H45N9O10S2
• Molecular Weight: 803.92 g/mol
• Exact Mass: 803.27
• IUPAC Name: methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate
• SMILES: CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc2cn(C)c(C(=O)Nc3cn(C)c(C(=O)NCC(=O)OC)n3)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H45N9O10S2/c1-7-54-34(55-8-2)21-11-9-13-42(21)33(48)20-15-23(51-5)24(16-22(20)43(49)50)53-14-10-12-27(44)36-25-18-41(4)30(37-25)32(47)39-26-19-40(3)29(38-26)31(46)35-17-28(45)52-6/h15-16,18-19,21,34H,7-14,17H2,1-6H3,(H,35,46)(H,36,44)(H,39,47)/t21-/m0/s1
• InChIKey: LSVCWDWSKFXSHQ-NRFANRHFSA-N
• XLogP: 3.46
• TPSA: 231.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.92
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate (CID 11982459) is methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc2cn(C)c(C(=O)Nc3cn(C)c(C(=O)NCC(=O)OC)n3)n2)cc1[N+](=O)[O-].

What is the InChIKey of methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate?

The InChIKey is LSVCWDWSKFXSHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C34H45N9O10S2/c1-7-54-34(55-8-2)21-11-9-13-42(21)33(48)20-15-23(51-5)24(16-22(20)43(49)50)53-14-10-12-27(44)36-25-18-41(4)30(37-25)32(47)39-26-19-40(3)29(38-26)31(46)35-17-28(45)52-6/h15-16,18-19,21,34H,7-14,17H2,1-6H3,(H,35,46)(H,36,44)(H,39,47)/t21-/m0/s1.

What are the key properties of methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate?

methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate has a molecular weight of 803.92 g/mol, XLogP of 3.46, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[4-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]acetate is sourced from PubChem (CID 11982459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).