(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C44H45N5O6S2 — CID 90089103

About (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90089103) has the molecular formula C44H45N5O6S2 and a molecular weight of 804.01 g/mol. Its IUPAC name is (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90089103
• Molecular Formula: C44H45N5O6S2
• Molecular Weight: 804.01 g/mol
• Exact Mass: 803.28
• IUPAC Name: (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C/C=C1\C[C@H]2CNc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(CSSc5ccccn5)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C44H45N5O6S2/c1-5-27-14-32-20-46-36-18-40(38(52-3)16-34(36)43(50)48(32)22-27)54-24-29-11-30(13-31(12-29)26-56-57-42-9-7-8-10-45-42)25-55-41-19-37-35(17-39(41)53-4)44(51)49-23-28(6-2)15-33(49)21-47-37/h5-13,16-20,32-33,47H,14-15,21-26H2,1-4H3/b27-5+,28-6+/t32-,33-/m0/s1
• InChIKey: FOBIJGJNZVSXEH-CMWWZOBPSA-N
• XLogP: 8.66
• TPSA: 114.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.01
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90089103) is (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C/C=C1\C[C@H]2CNc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(CSSc5ccccn5)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is FOBIJGJNZVSXEH-CMWWZOBPSA-N. The full InChI is InChI=1S/C44H45N5O6S2/c1-5-27-14-32-20-46-36-18-40(38(52-3)16-34(36)43(50)48(32)22-27)54-24-29-11-30(13-31(12-29)26-56-57-42-9-7-8-10-45-42)25-55-41-19-37-35(17-39(41)53-4)44(51)49-23-28(6-2)15-33(49)21-47-37/h5-13,16-20,32-33,47H,14-15,21-26H2,1-4H3/b27-5+,28-6+/t32-,33-/m0/s1.

What are the key properties of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 804.01 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(pyridin-2-yldisulfanyl)methyl]phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90089103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).