1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate

C57H72N6O8S2 — CID 143745995

IUPAC1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate
SMILESCC(=O)C1CCCN1c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N7CCCC7C(=O)O)cc6)OCCN54)cc2C3(C)C)cc1.O.[H][H].[H][H]
InChIInChI=1S/C57H66N6O7S2.H2O.2H2/c1-38(64)47-8-6-28-60(47)43-16-10-39(11-17-43)22-24-56-54(2,3)45-36-41(14-20-48(45)62(56)30-32-69-56)51(65)58-26-34-71-72-35-27-59-52(66)42-15-21-49-46(37-42)55(4,5)57(63(49)31-33-70-57)25-23-40-12-18-44(19-13-40)61-29-7-9-50(61)53(67)68;;;/h10-25,36-37,47,50H,6-9,26-35H2,1-5H3,(H,58,65)(H,59,66)(H,67,68);1H2;2*1H/b24-22+,25-23+;;;
InChIKeyKDKABDMYGNFITA-ZYKQPDPQSA-N
MW1033.37 g/mol
LogP8.58
Rot. Bonds17

About 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate

1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate (PubChem CID 143745995) has the molecular formula C57H72N6O8S2 and a molecular weight of 1033.37 g/mol. Its IUPAC name is 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate.

Molecular Properties

Compound Name1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate
PubChem CID143745995
Molecular FormulaC57H72N6O8S2
Molecular Weight1033.37 g/mol
Exact Mass1032.49
IUPAC Name1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate
SMILESCC(=O)C1CCCN1c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N7CCCC7C(=O)O)cc6)OCCN54)cc2C3(C)C)cc1.O.[H][H].[H][H]
InChIInChI=1S/C57H66N6O7S2.H2O.2H2/c1-38(64)47-8-6-28-60(47)43-16-10-39(11-17-43)22-24-56-54(2,3)45-36-41(14-20-48(45)62(56)30-32-69-56)51(65)58-26-34-71-72-35-27-59-52(66)42-15-21-49-46(37-42)55(4,5)57(63(49)31-33-70-57)25-23-40-12-18-44(19-13-40)61-29-7-9-50(61)53(67)68;;;/h10-25,36-37,47,50H,6-9,26-35H2,1-5H3,(H,58,65)(H,59,66)(H,67,68);1H2;2*1H/b24-22+,25-23+;;;
InChIKeyKDKABDMYGNFITA-ZYKQPDPQSA-N
XLogP8.58
TPSA175.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.37
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate with MolForge

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Related Compounds

1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 143745918
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
3-[3a-[2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propanoic acid
CID 76608281
2-[3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]ethene-1,1,2-tricarbonitrile
CID 101403706
N-[2-(2-aminoethyldisulfanyl)ethyl]-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-sulfonamide
CID 143745971
[3-[3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]propyl-(hydroxymethyl)-methoxysilyl]methanol
CID 58107206
4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
CID 54569448
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole
CID 89210792
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate?
The IUPAC name of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate (CID 143745995) is 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate.
What is the SMILES notation for 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate?
The canonical SMILES for 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate is CC(=O)C1CCCN1c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N7CCCC7C(=O)O)cc6)OCCN54)cc2C3(C)C)cc1.O.[H][H].[H][H].
What is the InChIKey of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate?
The InChIKey is KDKABDMYGNFITA-ZYKQPDPQSA-N. The full InChI is InChI=1S/C57H66N6O7S2.H2O.2H2/c1-38(64)47-8-6-28-60(47)43-16-10-39(11-17-43)22-24-56-54(2,3)45-36-41(14-20-48(45)62(56)30-32-69-56)51(65)58-26-34-71-72-35-27-59-52(66)42-15-21-49-46(37-42)55(4,5)57(63(49)31-33-70-57)25-23-40-12-18-44(19-13-40)61-29-7-9-50(61)53(67)68;;;/h10-25,36-37,47,50H,6-9,26-35H2,1-5H3,(H,58,65)(H,59,66)(H,67,68);1H2;2*1H/b24-22+,25-23+;;;.
What are the key properties of 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate?
1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate has a molecular weight of 1033.37 g/mol, XLogP of 8.58, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-(2-acetylpyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;hydrate is sourced from PubChem (CID 143745995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).