N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide

C44H55Br2N5O10 — CID 163410633

About N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide

N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide (PubChem CID 163410633) has the molecular formula C44H55Br2N5O10 and a molecular weight of 973.76 g/mol. Its IUPAC name is N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide
• PubChem CID: 163410633
• Molecular Formula: C44H55Br2N5O10
• Molecular Weight: 973.76 g/mol
• Exact Mass: 971.23
• IUPAC Name: N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide
• SMILES: C=C1C[C@H]2CN(C(=O)CCOCCOCCNC(=O)C(Br)C(C)Br)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C44H55Br2N5O10/c1-27-17-30-23-48-34-21-38(36(56-4)19-32(34)43(54)49(30)24-27)60-11-7-6-8-12-61-39-22-35-33(20-37(39)57-5)44(55)50-25-28(2)18-31(50)26-51(35)40(52)9-13-58-15-16-59-14-10-47-42(53)41(46)29(3)45/h19-23,29-31,41H,1-2,6-18,24-26H2,3-5H3,(H,47,53)/t29?,30-,31-,41?/m0/s1
• InChIKey: AADZFTDKLPSKDU-QSTRSESOSA-N
• XLogP: 6.02
• TPSA: 157.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide?

The IUPAC name of N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide (CID 163410633) is N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide.

What is the SMILES notation for N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide?

The canonical SMILES for N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide is C=C1C[C@H]2CN(C(=O)CCOCCOCCNC(=O)C(Br)C(C)Br)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide?

The InChIKey is AADZFTDKLPSKDU-QSTRSESOSA-N. The full InChI is InChI=1S/C44H55Br2N5O10/c1-27-17-30-23-48-34-21-38(36(56-4)19-32(34)43(54)49(30)24-27)60-11-7-6-8-12-61-39-22-35-33(20-37(39)57-5)44(55)50-25-28(2)18-31(50)26-51(35)40(52)9-13-58-15-16-59-14-10-47-42(53)41(46)29(3)45/h19-23,29-31,41H,1-2,6-18,24-26H2,3-5H3,(H,47,53)/t29?,30-,31-,41?/m0/s1.

What are the key properties of N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide?

N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide has a molecular weight of 973.76 g/mol, XLogP of 6.02, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide is sourced from PubChem (CID 163410633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).