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

C57H66N6O7S2 — CID 143745918

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
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
InChIInChI=1S/C57H66N6O7S2/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)/b24-22+,25-23+
InChIKeyRDEWIYTYQJJSNK-BQASJOSNSA-N
MW1011.32 g/mol
LogP8.91
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

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 (PubChem CID 143745918) has the molecular formula C57H66N6O7S2 and a molecular weight of 1011.32 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 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
PubChem CID143745918
Molecular FormulaC57H66N6O7S2
Molecular Weight1011.32 g/mol
Exact Mass1010.44
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
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
InChIInChI=1S/C57H66N6O7S2/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)/b24-22+,25-23+
InChIKeyRDEWIYTYQJJSNK-BQASJOSNSA-N
XLogP8.91
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.32
LogP ≤ 58.91
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'}

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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?
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 (CID 143745918) 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.
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?
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 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.
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?
The InChIKey is RDEWIYTYQJJSNK-BQASJOSNSA-N. The full InChI is InChI=1S/C57H66N6O7S2/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)/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?
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 has a molecular weight of 1011.32 g/mol, XLogP of 8.91, 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 is sourced from PubChem (CID 143745918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).