N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide

C48H57N5O8S2 — CID 24826322

About N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide

N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide (PubChem CID 24826322) has the molecular formula C48H57N5O8S2 and a molecular weight of 896.14 g/mol. Its IUPAC name is N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide.

Molecular Properties

• Compound Name: N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide
• PubChem CID: 24826322
• Molecular Formula: C48H57N5O8S2
• Molecular Weight: 896.14 g/mol
• Exact Mass: 895.36
• IUPAC Name: N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide
• SMILES: C/C=C1/C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C\C)C[C@H]5C=N6)cc(OCC(C)NC(=O)CCC(C)(C)C(S)S)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C48H57N5O8S2/c1-8-29-13-33-21-49-38-19-42(40(57-6)17-36(38)45(55)52(33)23-29)60-26-31-12-32(16-35(15-31)59-25-28(3)51-44(54)10-11-48(4,5)47(62)63)27-61-43-20-39-37(18-41(43)58-7)46(56)53-24-30(9-2)14-34(53)22-50-39/h8-9,12,15-22,28,33-34,47,62-63H,10-11,13-14,23-27H2,1-7H3,(H,51,54)/b29-8-,30-9-/t28?,33-,34-/m0/s1
• InChIKey: WBJSNPKSZFOYAJ-FXGLGTFESA-N
• XLogP: 8.49
• TPSA: 140.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.14
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide?

The IUPAC name of N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide (CID 24826322) is N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide.

What is the SMILES notation for N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide?

The canonical SMILES for N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide is C/C=C1/C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C\C)C[C@H]5C=N6)cc(OCC(C)NC(=O)CCC(C)(C)C(S)S)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide?

The InChIKey is WBJSNPKSZFOYAJ-FXGLGTFESA-N. The full InChI is InChI=1S/C48H57N5O8S2/c1-8-29-13-33-21-49-38-19-42(40(57-6)17-36(38)45(55)52(33)23-29)60-26-31-12-32(16-35(15-31)59-25-28(3)51-44(54)10-11-48(4,5)47(62)63)27-61-43-20-39-37(18-41(43)58-7)46(56)53-24-30(9-2)14-34(53)22-50-39/h8-9,12,15-22,28,33-34,47,62-63H,10-11,13-14,23-27H2,1-7H3,(H,51,54)/b29-8-,30-9-/t28?,33-,34-/m0/s1.

What are the key properties of N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide?

N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide has a molecular weight of 896.14 g/mol, XLogP of 8.49, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,5-bis[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propan-2-yl]-4,4-dimethyl-5,5-bis(sulfanyl)pentanamide is sourced from PubChem (CID 24826322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).