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

C56H73N7O4S2 — CID 89210952

IUPACN-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCCCN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CCCN(C)C)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C56H73N7O4S2/c1-10-30-60(8)45-18-12-41(13-19-45)24-26-55-53(2,3)47-39-43(16-22-49(47)62(55)33-35-66-55)51(64)57-28-37-68-69-38-29-58-52(65)44-17-23-50-48(40-44)54(4,5)56(63(50)34-36-67-56)27-25-42-14-20-46(21-15-42)61(9)32-11-31-59(6)7/h12-27,39-40H,10-11,28-38H2,1-9H3,(H,57,64)(H,58,65)/b26-24+,27-25+
InChIKeyCEAXMBOAICGOIW-OWUYFMIJSA-N
MW972.38 g/mol
LogP9.54
Rot. Bonds21

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

N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (PubChem CID 89210952) has the molecular formula C56H73N7O4S2 and a molecular weight of 972.38 g/mol. Its IUPAC name is N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
PubChem CID89210952
Molecular FormulaC56H73N7O4S2
Molecular Weight972.38 g/mol
Exact Mass971.52
IUPAC NameN-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCCCN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CCCN(C)C)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C56H73N7O4S2/c1-10-30-60(8)45-18-12-41(13-19-45)24-26-55-53(2,3)47-39-43(16-22-49(47)62(55)33-35-66-55)51(64)57-28-37-68-69-38-29-58-52(65)44-17-23-50-48(40-44)54(4,5)56(63(50)34-36-67-56)27-25-42-14-20-46(21-15-42)61(9)32-11-31-59(6)7/h12-27,39-40H,10-11,28-38H2,1-9H3,(H,57,64)(H,58,65)/b26-24+,27-25+
InChIKeyCEAXMBOAICGOIW-OWUYFMIJSA-N
XLogP9.54
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.38
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The IUPAC name of N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (CID 89210952) is N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-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-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The canonical SMILES for N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is CCCN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CCCN(C)C)cc6)OCCN54)cc2C3(C)C)cc1.
What is the InChIKey of N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The InChIKey is CEAXMBOAICGOIW-OWUYFMIJSA-N. The full InChI is InChI=1S/C56H73N7O4S2/c1-10-30-60(8)45-18-12-41(13-19-45)24-26-55-53(2,3)47-39-43(16-22-49(47)62(55)33-35-66-55)51(64)57-28-37-68-69-38-29-58-52(65)44-17-23-50-48(40-44)54(4,5)56(63(50)34-36-67-56)27-25-42-14-20-46(21-15-42)61(9)32-11-31-59(6)7/h12-27,39-40H,10-11,28-38H2,1-9H3,(H,57,64)(H,58,65)/b26-24+,27-25+.
What are the key properties of N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide has a molecular weight of 972.38 g/mol, XLogP of 9.54, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3a-[(E)-2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-2-[4-[methyl(propyl)amino]phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is sourced from PubChem (CID 89210952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).