1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid

C56H64N6O7S2 — CID 89210798

IUPAC1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)C3(/C=C/c5ccc(N6CCCC6C(=O)O)cc5)OCCN43)ccc2N2CCOC21/C=C/c1ccc(N2CCCC2C=O)cc1
InChIInChI=1S/C56H64N6O7S2/c1-53(2)45-35-40(13-19-47(45)61-29-31-68-55(53,61)23-21-38-9-15-42(16-10-38)59-27-5-7-44(59)37-63)50(64)57-25-33-70-71-34-26-58-51(65)41-14-20-48-46(36-41)54(3,4)56(62(48)30-32-69-56)24-22-39-11-17-43(18-12-39)60-28-6-8-49(60)52(66)67/h9-24,35-37,44,49H,5-8,25-34H2,1-4H3,(H,57,64)(H,58,65)(H,66,67)/b23-21+,24-22+
InChIKeyPFDJMOCDWLEURR-MBALSZOMSA-N
MW997.30 g/mol
LogP8.52
Rot. Bonds17

About 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid

1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 89210798) has the molecular formula C56H64N6O7S2 and a molecular weight of 997.30 g/mol. Its IUPAC name is 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
PubChem CID89210798
Molecular FormulaC56H64N6O7S2
Molecular Weight997.30 g/mol
Exact Mass996.43
IUPAC Name1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)C3(/C=C/c5ccc(N6CCCC6C(=O)O)cc5)OCCN43)ccc2N2CCOC21/C=C/c1ccc(N2CCCC2C=O)cc1
InChIInChI=1S/C56H64N6O7S2/c1-53(2)45-35-40(13-19-47(45)61-29-31-68-55(53,61)23-21-38-9-15-42(16-10-38)59-27-5-7-44(59)37-63)50(64)57-25-33-70-71-34-26-58-51(65)41-14-20-48-46(36-41)54(3,4)56(62(48)30-32-69-56)24-22-39-11-17-43(18-12-39)60-28-6-8-49(60)52(66)67/h9-24,35-37,44,49H,5-8,25-34H2,1-4H3,(H,57,64)(H,58,65)(H,66,67)/b23-21+,24-22+
InChIKeyPFDJMOCDWLEURR-MBALSZOMSA-N
XLogP8.52
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.30
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid (CID 89210798) is 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid is CC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)C3(/C=C/c5ccc(N6CCCC6C(=O)O)cc5)OCCN43)ccc2N2CCOC21/C=C/c1ccc(N2CCCC2C=O)cc1.
What is the InChIKey of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PFDJMOCDWLEURR-MBALSZOMSA-N. The full InChI is InChI=1S/C56H64N6O7S2/c1-53(2)45-35-40(13-19-47(45)61-29-31-68-55(53,61)23-21-38-9-15-42(16-10-38)59-27-5-7-44(59)37-63)50(64)57-25-33-70-71-34-26-58-51(65)41-14-20-48-46(36-41)54(3,4)56(62(48)30-32-69-56)24-22-39-11-17-43(18-12-39)60-28-6-8-49(60)52(66)67/h9-24,35-37,44,49H,5-8,25-34H2,1-4H3,(H,57,64)(H,58,65)(H,66,67)/b23-21+,24-22+.
What are the key properties of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 997.30 g/mol, XLogP of 8.52, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-formylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89210798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).