1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate

C50H58ClN7O12S — CID 58528292

IUPAC1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate
SMILES[C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)[C@H](C)CC(=O)CC(C)C(=O)OC(C)(C)C)OC(=O)[C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C50H58ClN7O12S/c1-28(20-35(59)21-29(2)46(62)69-49(4,5)6)45(61)67-26-37(68-47(63)30(3)55-39(60)23-58(11)48(64)70-50(7,8)9)25-65-36-18-14-31(15-19-36)40-38(22-52)44(57-42(53)41(40)54-10)71-27-34-24-66-43(56-34)32-12-16-33(51)17-13-32/h12-19,24,28-30,37H,20-21,23,25-27H2,1-9,11H3,(H2,53,57)(H,55,60)/t28-,29?,30+,37+/m1/s1
InChIKeyCYEUCLIFEVIZIX-DPLLWNFGSA-N
MW1016.57 g/mol
LogP8.52
Rot. Bonds21

About 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate

1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate (PubChem CID 58528292) has the molecular formula C50H58ClN7O12S and a molecular weight of 1016.57 g/mol. Its IUPAC name is 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate.

Molecular Properties

Compound Name1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate
PubChem CID58528292
Molecular FormulaC50H58ClN7O12S
Molecular Weight1016.57 g/mol
Exact Mass1015.36
IUPAC Name1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate
SMILES[C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)[C@H](C)CC(=O)CC(C)C(=O)OC(C)(C)C)OC(=O)[C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C50H58ClN7O12S/c1-28(20-35(59)21-29(2)46(62)69-49(4,5)6)45(61)67-26-37(68-47(63)30(3)55-39(60)23-58(11)48(64)70-50(7,8)9)25-65-36-18-14-31(15-19-36)40-38(22-52)44(57-42(53)41(40)54-10)71-27-34-24-66-43(56-34)32-12-16-33(51)17-13-32/h12-19,24,28-30,37H,20-21,23,25-27H2,1-9,11H3,(H2,53,57)(H,55,60)/t28-,29?,30+,37+/m1/s1
InChIKeyCYEUCLIFEVIZIX-DPLLWNFGSA-N
XLogP8.52
TPSA256.93 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.57
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate?
The IUPAC name of 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate (CID 58528292) is 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate.
What is the SMILES notation for 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate?
The canonical SMILES for 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)[C@H](C)CC(=O)CC(C)C(=O)OC(C)(C)C)OC(=O)[C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate?
The InChIKey is CYEUCLIFEVIZIX-DPLLWNFGSA-N. The full InChI is InChI=1S/C50H58ClN7O12S/c1-28(20-35(59)21-29(2)46(62)69-49(4,5)6)45(61)67-26-37(68-47(63)30(3)55-39(60)23-58(11)48(64)70-50(7,8)9)25-65-36-18-14-31(15-19-36)40-38(22-52)44(57-42(53)41(40)54-10)71-27-34-24-66-43(56-34)32-12-16-33(51)17-13-32/h12-19,24,28-30,37H,20-21,23,25-27H2,1-9,11H3,(H2,53,57)(H,55,60)/t28-,29?,30+,37+/m1/s1.
What are the key properties of 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate?
1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate has a molecular weight of 1016.57 g/mol, XLogP of 8.52, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]oxypropyl] 7-O-tert-butyl (2R)-2,6-dimethyl-4-oxoheptanedioate is sourced from PubChem (CID 58528292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).