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

C58H64N6O4S2 — CID 89210793

IUPACN-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)C)c7ccccc67)OCCN54)cc2C3(C)C)c2ccccc12
InChIInChI=1S/C58H64N6O4S2/c1-55(2)47-37-41(19-23-51(47)63-31-33-67-57(55,63)27-25-39-17-21-49(61(5)6)45-15-11-9-13-43(39)45)53(65)59-29-35-69-70-36-30-60-54(66)42-20-24-52-48(38-42)56(3,4)58(64(52)32-34-68-58)28-26-40-18-22-50(62(7)8)46-16-12-10-14-44(40)46/h9-28,37-38H,29-36H2,1-8H3,(H,59,65)(H,60,66)/b27-25+,28-26+
InChIKeyKZGNHHVBMFPALS-NBHCHVEOSA-N
MW973.32 g/mol
LogP10.74
Rot. Bonds15

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

N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (PubChem CID 89210793) has the molecular formula C58H64N6O4S2 and a molecular weight of 973.32 g/mol. Its IUPAC name is N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]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-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
PubChem CID89210793
Molecular FormulaC58H64N6O4S2
Molecular Weight973.32 g/mol
Exact Mass972.44
IUPAC NameN-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)C)c7ccccc67)OCCN54)cc2C3(C)C)c2ccccc12
InChIInChI=1S/C58H64N6O4S2/c1-55(2)47-37-41(19-23-51(47)63-31-33-67-57(55,63)27-25-39-17-21-49(61(5)6)45-15-11-9-13-43(39)45)53(65)59-29-35-69-70-36-30-60-54(66)42-20-24-52-48(38-42)56(3,4)58(64(52)32-34-68-58)28-26-40-18-22-50(62(7)8)46-16-12-10-14-44(40)46/h9-28,37-38H,29-36H2,1-8H3,(H,59,65)(H,60,66)/b27-25+,28-26+
InChIKeyKZGNHHVBMFPALS-NBHCHVEOSA-N
XLogP10.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.32
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]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-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (CID 89210793) is N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]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-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]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-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is CN(C)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)C)c7ccccc67)OCCN54)cc2C3(C)C)c2ccccc12.
What is the InChIKey of N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The InChIKey is KZGNHHVBMFPALS-NBHCHVEOSA-N. The full InChI is InChI=1S/C58H64N6O4S2/c1-55(2)47-37-41(19-23-51(47)63-31-33-67-57(55,63)27-25-39-17-21-49(61(5)6)45-15-11-9-13-43(39)45)53(65)59-29-35-69-70-36-30-60-54(66)42-20-24-52-48(38-42)56(3,4)58(64(52)32-34-68-58)28-26-40-18-22-50(62(7)8)46-16-12-10-14-44(40)46/h9-28,37-38H,29-36H2,1-8H3,(H,59,65)(H,60,66)/b27-25+,28-26+.
What are the key properties of N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide has a molecular weight of 973.32 g/mol, XLogP of 10.74, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is sourced from PubChem (CID 89210793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).