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

C54H68N6O6S2 — CID 89210928

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

N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (PubChem CID 89210928) has the molecular formula C54H68N6O6S2 and a molecular weight of 961.31 g/mol. Its IUPAC name is N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
• PubChem CID: 89210928
• Molecular Formula: C54H68N6O6S2
• Molecular Weight: 961.31 g/mol
• Exact Mass: 960.46
• IUPAC Name: N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide
• SMILES: CC1(C)c2cc(C(=O)NCCSSCCNC(=O)c3ccc4c(c3)C(C)(C)C3(/C=C/C5=CC=C(N6CC[C@@H](O)C6)CC5)OCCN43)ccc2N2CCOC21/C=C/C1=CC=C(N2CC[C@@H](O)C2)CC1
• InChI: InChI=1S/C54H68N6O6S2/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/h5,7,9-11,13,15-18,21-22,33-34,43-44,61-62H,6,8,12,14,19-20,23-32,35-36H2,1-4H3,(H,55,63)(H,56,64)/b21-17+,22-18+/t43-,44-,53?,54?/m1/s1
• InChIKey: CIKGTFLBQMQIJA-BTABCYLUSA-N
• XLogP: 7.33
• TPSA: 130.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.31
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]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-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide (CID 89210928) is N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]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-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]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-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]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/C5=CC=C(N6CC[C@@H](O)C6)CC5)OCCN43)ccc2N2CCOC21/C=C/C1=CC=C(N2CC[C@@H](O)C2)CC1.

What is the InChIKey of N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?

The InChIKey is CIKGTFLBQMQIJA-BTABCYLUSA-N. The full InChI is InChI=1S/C54H68N6O6S2/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/h5,7,9-11,13,15-18,21-22,33-34,43-44,61-62H,6,8,12,14,19-20,23-32,35-36H2,1-4H3,(H,55,63)(H,56,64)/b21-17+,22-18+/t43-,44-,53?,54?/m1/s1.

What are the key properties of N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide?

N-[2-[2-[[3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide has a molecular weight of 961.31 g/mol, XLogP of 7.33, 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-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethyl]-3a-[(E)-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxamide is sourced from PubChem (CID 89210928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).