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

C54H64N6O6S2 — CID 89210975

IUPACN-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)C3(/C=C/c5ccc(N6CCC(O)C6)cc5)OCCN43)ccc2N2CCOC21/C=C/c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C54H64N6O6S2/c1-51(2)45-33-39(9-15-47(45)59-27-29-65-53(51,59)21-17-37-5-11-41(12-6-37)57-25-19-43(61)35-57)49(63)55-23-31-67-68-32-24-56-50(64)40-10-16-48-46(34-40)52(3,4)54(60(48)28-30-66-54)22-18-38-7-13-42(14-8-38)58-26-20-44(62)36-58/h5-18,21-22,33-34,43-44,61-62H,19-20,23-32,35-36H2,1-4H3,(H,55,63)(H,56,64)/b21-17+,22-18+
InChIKeyQFCYWYYRIUKOGJ-KSTNYAOJSA-N
MW957.28 g/mol
LogP7.44
Rot. Bonds15

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

N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (PubChem CID 89210975) has the molecular formula C54H64N6O6S2 and a molecular weight of 957.28 g/mol. Its IUPAC name is N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]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-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
PubChem CID89210975
Molecular FormulaC54H64N6O6S2
Molecular Weight957.28 g/mol
Exact Mass956.43
IUPAC NameN-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
SMILESCC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)C3(/C=C/c5ccc(N6CCC(O)C6)cc5)OCCN43)ccc2N2CCOC21/C=C/c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C54H64N6O6S2/c1-51(2)45-33-39(9-15-47(45)59-27-29-65-53(51,59)21-17-37-5-11-41(12-6-37)57-25-19-43(61)35-57)49(63)55-23-31-67-68-32-24-56-50(64)40-10-16-48-46(34-40)52(3,4)54(60(48)28-30-66-54)22-18-38-7-13-42(14-8-38)58-26-20-44(62)36-58/h5-18,21-22,33-34,43-44,61-62H,19-20,23-32,35-36H2,1-4H3,(H,55,63)(H,56,64)/b21-17+,22-18+
InChIKeyQFCYWYYRIUKOGJ-KSTNYAOJSA-N
XLogP7.44
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.28
LogP ≤ 57.44
H-Bond Donors ≤ 54
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 N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]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-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (CID 89210975) is N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]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-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]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-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is CC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)C3(/C=C/c5ccc(N6CCC(O)C6)cc5)OCCN43)ccc2N2CCOC21/C=C/c1ccc(N2CCC(O)C2)cc1.
What is the InChIKey of N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
The InChIKey is QFCYWYYRIUKOGJ-KSTNYAOJSA-N. The full InChI is InChI=1S/C54H64N6O6S2/c1-51(2)45-33-39(9-15-47(45)59-27-29-65-53(51,59)21-17-37-5-11-41(12-6-37)57-25-19-43(61)35-57)49(63)55-23-31-67-68-32-24-56-50(64)40-10-16-48-46(34-40)52(3,4)54(60(48)28-30-66-54)22-18-38-7-13-42(14-8-38)58-26-20-44(62)36-58/h5-18,21-22,33-34,43-44,61-62H,19-20,23-32,35-36H2,1-4H3,(H,55,63)(H,56,64)/b21-17+,22-18+.
What are the key properties of N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?
N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide has a molecular weight of 957.28 g/mol, XLogP of 7.44, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is sourced from PubChem (CID 89210975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).