N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C55H66N6O9 — CID 155107116

About N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 155107116) has the molecular formula C55H66N6O9 and a molecular weight of 955.17 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 155107116
• Molecular Formula: C55H66N6O9
• Molecular Weight: 955.17 g/mol
• Exact Mass: 954.49
• IUPAC Name: N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: CCCCCC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)CCC5C=C(C7CC7)C[C@@H]5/C=N\6)cc4N=C[C@H]3C2)cc1)C(C)C
• InChI: InChI=1S/C55H66N6O9/c1-7-8-9-11-51(63)60-52(32(2)3)54(65)58-33(4)53(64)59-40-17-14-35(15-18-40)39-24-41-30-57-45-28-50(48(68-6)26-43(45)55(66)61(41)31-39)70-21-10-20-69-49-27-44-42(25-47(49)67-5)46(62)19-16-36-22-37(34-12-13-34)23-38(36)29-56-44/h14-15,17-18,22,25-34,36,38,41,52H,7-13,16,19-21,23-24H2,1-6H3,(H,58,65)(H,59,64)(H,60,63)/b56-29-/t33-,36?,38-,41-,52-/m1/s1
• InChIKey: SSQCJZWGIKKHGG-YQZOXPATSA-N
• XLogP: 9.34
• TPSA: 186.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 155107116) is N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CCCCCC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)CCC5C=C(C7CC7)C[C@@H]5/C=N\6)cc4N=C[C@H]3C2)cc1)C(C)C.

What is the InChIKey of N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is SSQCJZWGIKKHGG-YQZOXPATSA-N. The full InChI is InChI=1S/C55H66N6O9/c1-7-8-9-11-51(63)60-52(32(2)3)54(65)58-33(4)53(64)59-40-17-14-35(15-18-40)39-24-41-30-57-45-28-50(48(68-6)26-43(45)55(66)61(41)31-39)70-21-10-20-69-49-27-44-42(25-47(49)67-5)46(62)19-16-36-22-37(34-12-13-34)23-38(36)29-56-44/h14-15,17-18,22,25-34,36,38,41,52H,7-13,16,19-21,23-24H2,1-6H3,(H,58,65)(H,59,64)(H,60,63)/b56-29-/t33-,36?,38-,41-,52-/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 955.17 g/mol, XLogP of 9.34, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-1-[4-[(6aR)-3-[3-[[(4S)-6-cyclopropyl-14-methoxy-11-oxo-2-azatricyclo[10.4.0.04,8]hexadeca-1(16),2,6,12,14-pentaen-15-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 155107116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).