N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide

C54H64N6O4S2 — CID 143745987

IUPACN-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCN(C)c1ccc(/C=C/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)[C@]4(/C=C/C=C/c6ccc(N(C)C)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C54H64N6O4S2/c1-51(2)45-37-41(19-25-47(45)59-31-33-63-53(51,59)27-11-9-13-39-15-21-43(22-16-39)57(5)6)49(61)55-29-35-65-66-36-30-56-50(62)42-20-26-48-46(38-42)52(3,4)54(60(48)32-34-64-54)28-12-10-14-40-17-23-44(24-18-40)58(7)8/h9-28,37-38H,29-36H2,1-8H3,(H,55,61)(H,56,62)/b13-9+,14-10+,27-11+,28-12+/t53-,54?/m0/s1
InChIKeyFZQJKPNCKAUSSK-PUQXZLIPSA-N
MW925.28 g/mol
LogP9.55
Rot. Bonds17

About N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide

N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (PubChem CID 143745987) has the molecular formula C54H64N6O4S2 and a molecular weight of 925.28 g/mol. Its IUPAC name is N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
PubChem CID143745987
Molecular FormulaC54H64N6O4S2
Molecular Weight925.28 g/mol
Exact Mass924.44
IUPAC NameN-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCN(C)c1ccc(/C=C/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)[C@]4(/C=C/C=C/c6ccc(N(C)C)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C54H64N6O4S2/c1-51(2)45-37-41(19-25-47(45)59-31-33-63-53(51,59)27-11-9-13-39-15-21-43(22-16-39)57(5)6)49(61)55-29-35-65-66-36-30-56-50(62)42-20-26-48-46(38-42)52(3,4)54(60(48)32-34-64-54)28-12-10-14-40-17-23-44(24-18-40)58(7)8/h9-28,37-38H,29-36H2,1-8H3,(H,55,61)(H,56,62)/b13-9+,14-10+,27-11+,28-12+/t53-,54?/m0/s1
InChIKeyFZQJKPNCKAUSSK-PUQXZLIPSA-N
XLogP9.55
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.28
LogP ≤ 59.55
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-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-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The IUPAC name of N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (CID 143745987) is N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.
What is the SMILES notation for N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The canonical SMILES for N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is CN(C)c1ccc(/C=C/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)[C@]4(/C=C/C=C/c6ccc(N(C)C)cc6)OCCN54)cc2C3(C)C)cc1.
What is the InChIKey of N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The InChIKey is FZQJKPNCKAUSSK-PUQXZLIPSA-N. The full InChI is InChI=1S/C54H64N6O4S2/c1-51(2)45-37-41(19-25-47(45)59-31-33-63-53(51,59)27-11-9-13-39-15-21-43(22-16-39)57(5)6)49(61)55-29-35-65-66-36-30-56-50(62)42-20-26-48-46(38-42)52(3,4)54(60(48)32-34-64-54)28-12-10-14-40-17-23-44(24-18-40)58(7)8/h9-28,37-38H,29-36H2,1-8H3,(H,55,61)(H,56,62)/b13-9+,14-10+,27-11+,28-12+/t53-,54?/m0/s1.
What are the key properties of N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide has a molecular weight of 925.28 g/mol, XLogP of 9.55, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(3aS)-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is sourced from PubChem (CID 143745987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).