N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide

C51H62N8O4S2 — CID 89210942

IUPACN-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCNC1=CCC(/N=C/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/C=N/c6ccc(N(C)C)cc6)OCCN54)cc2C3(C)C)C=C1
InChIInChI=1S/C51H62N8O4S2/c1-48(2)42-34-36(10-20-44(42)58-28-30-62-50(48,58)22-8-24-53-39-14-12-38(52-5)13-15-39)46(60)55-26-32-64-65-33-27-56-47(61)37-11-21-45-43(35-37)49(3,4)51(59(45)29-31-63-51)23-9-25-54-40-16-18-41(19-17-40)57(6)7/h8-14,16-25,34-35,39,52H,15,26-33H2,1-7H3,(H,55,60)(H,56,61)/b22-8+,23-9+,53-24+,54-25+
InChIKeyHHFKRGPKNOHRQQ-MTMOBQKISA-N
MW915.24 g/mol
LogP7.96
Rot. Bonds17

About N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide

N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (PubChem CID 89210942) has the molecular formula C51H62N8O4S2 and a molecular weight of 915.24 g/mol. Its IUPAC name is N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
PubChem CID89210942
Molecular FormulaC51H62N8O4S2
Molecular Weight915.24 g/mol
Exact Mass914.43
IUPAC NameN-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCNC1=CCC(/N=C/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/C=N/c6ccc(N(C)C)cc6)OCCN54)cc2C3(C)C)C=C1
InChIInChI=1S/C51H62N8O4S2/c1-48(2)42-34-36(10-20-44(42)58-28-30-62-50(48,58)22-8-24-53-39-14-12-38(52-5)13-15-39)46(60)55-26-32-64-65-33-27-56-47(61)37-11-21-45-43(35-37)49(3,4)51(59(45)29-31-63-51)23-9-25-54-40-16-18-41(19-17-40)57(6)7/h8-14,16-25,34-35,39,52H,15,26-33H2,1-7H3,(H,55,60)(H,56,61)/b22-8+,23-9+,53-24+,54-25+
InChIKeyHHFKRGPKNOHRQQ-MTMOBQKISA-N
XLogP7.96
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.24
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-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)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The IUPAC name of N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (CID 89210942) is N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.
What is the SMILES notation for N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The canonical SMILES for N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is CNC1=CCC(/N=C/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/C=N/c6ccc(N(C)C)cc6)OCCN54)cc2C3(C)C)C=C1.
What is the InChIKey of N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The InChIKey is HHFKRGPKNOHRQQ-MTMOBQKISA-N. The full InChI is InChI=1S/C51H62N8O4S2/c1-48(2)42-34-36(10-20-44(42)58-28-30-62-50(48,58)22-8-24-53-39-14-12-38(52-5)13-15-39)46(60)55-26-32-64-65-33-27-56-47(61)37-11-21-45-43(35-37)49(3,4)51(59(45)29-31-63-51)23-9-25-54-40-16-18-41(19-17-40)57(6)7/h8-14,16-25,34-35,39,52H,15,26-33H2,1-7H3,(H,55,60)(H,56,61)/b22-8+,23-9+,53-24+,54-25+.
What are the key properties of N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide has a molecular weight of 915.24 g/mol, XLogP of 7.96, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3a-[(E)-3-[4-(dimethylamino)phenyl]iminoprop-1-enyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-4,4-dimethyl-3a-[(E)-3-[4-(methylamino)cyclohexa-2,4-dien-1-yl]iminoprop-1-enyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is sourced from PubChem (CID 89210942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).