N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide

C50H56N6O6S2 — CID 89210969

IUPACN-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCC(=O)Nc1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(NC(C)=O)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C50H56N6O6S2/c1-33(57)53-39-13-7-35(8-14-39)19-21-49-47(3,4)41-31-37(11-17-43(41)55(49)25-27-61-49)45(59)51-23-29-63-64-30-24-52-46(60)38-12-18-44-42(32-38)48(5,6)50(56(44)26-28-62-50)22-20-36-9-15-40(16-10-36)54-34(2)58/h7-22,31-32H,23-30H2,1-6H3,(H,51,59)(H,52,60)(H,53,57)(H,54,58)/b21-19+,22-20+
InChIKeyDAUAEOOIIWCCEN-FLFKKZLDSA-N
MW901.17 g/mol
LogP8.22
Rot. Bonds15

About N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide

N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (PubChem CID 89210969) has the molecular formula C50H56N6O6S2 and a molecular weight of 901.17 g/mol. Its IUPAC name is N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
PubChem CID89210969
Molecular FormulaC50H56N6O6S2
Molecular Weight901.17 g/mol
Exact Mass900.37
IUPAC NameN-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCC(=O)Nc1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(NC(C)=O)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C50H56N6O6S2/c1-33(57)53-39-13-7-35(8-14-39)19-21-49-47(3,4)41-31-37(11-17-43(41)55(49)25-27-61-49)45(59)51-23-29-63-64-30-24-52-46(60)38-12-18-44-42(32-38)48(5,6)50(56(44)26-28-62-50)22-20-36-9-15-40(16-10-36)54-34(2)58/h7-22,31-32H,23-30H2,1-6H3,(H,51,59)(H,52,60)(H,53,57)(H,54,58)/b21-19+,22-20+
InChIKeyDAUAEOOIIWCCEN-FLFKKZLDSA-N
XLogP8.22
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.17
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The IUPAC name of N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (CID 89210969) is N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.
What is the SMILES notation for N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The canonical SMILES for N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is CC(=O)Nc1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(NC(C)=O)cc6)OCCN54)cc2C3(C)C)cc1.
What is the InChIKey of N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The InChIKey is DAUAEOOIIWCCEN-FLFKKZLDSA-N. The full InChI is InChI=1S/C50H56N6O6S2/c1-33(57)53-39-13-7-35(8-14-39)19-21-49-47(3,4)41-31-37(11-17-43(41)55(49)25-27-61-49)45(59)51-23-29-63-64-30-24-52-46(60)38-12-18-44-42(32-38)48(5,6)50(56(44)26-28-62-50)22-20-36-9-15-40(16-10-36)54-34(2)58/h7-22,31-32H,23-30H2,1-6H3,(H,51,59)(H,52,60)(H,53,57)(H,54,58)/b21-19+,22-20+.
What are the key properties of N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide has a molecular weight of 901.17 g/mol, XLogP of 8.22, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-(4-acetamidophenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is sourced from PubChem (CID 89210969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).