9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C61H63N7O10 — CID 126575419

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126575419) has the molecular formula C61H63N7O10 and a molecular weight of 1054.21 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126575419
• Molecular Formula: C61H63N7O10
• Molecular Weight: 1054.21 g/mol
• Exact Mass: 1053.46
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(C)C)cc4)C[C@H]1CN3)N=C[C@@H]1CC(C3CC3)=CN1C2=O
• InChI: InChI=1S/C61H63N7O10/c1-34(2)56(66-61(73)78-33-49-45-13-8-6-11-43(45)44-12-7-9-14-46(44)49)58(70)64-35(3)57(69)65-40-19-17-37(18-20-40)39-24-42-30-63-51-28-55(53(75-5)26-48(51)60(72)68(42)32-39)77-22-10-21-76-54-27-50-47(25-52(54)74-4)59(71)67-31-38(36-15-16-36)23-41(67)29-62-50/h6-9,11-14,17-20,25-29,31-32,34-36,41-42,49,56,63H,10,15-16,21-24,30,33H2,1-5H3,(H,64,70)(H,65,69)(H,66,73)/t35-,41-,42-,56-/m0/s1
• InChIKey: NAJLKMYHQULWBU-OGKFTKNWSA-N
• XLogP: 9.46
• TPSA: 198.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.21
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126575419) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(C)C)cc4)C[C@H]1CN3)N=C[C@@H]1CC(C3CC3)=CN1C2=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NAJLKMYHQULWBU-OGKFTKNWSA-N. The full InChI is InChI=1S/C61H63N7O10/c1-34(2)56(66-61(73)78-33-49-45-13-8-6-11-43(45)44-12-7-9-14-46(44)49)58(70)64-35(3)57(69)65-40-19-17-37(18-20-40)39-24-42-30-63-51-28-55(53(75-5)26-48(51)60(72)68(42)32-39)77-22-10-21-76-54-27-50-47(25-52(54)74-4)59(71)67-31-38(36-15-16-36)23-41(67)29-62-50/h6-9,11-14,17-20,25-29,31-32,34-36,41-42,49,56,63H,10,15-16,21-24,30,33H2,1-5H3,(H,64,70)(H,65,69)(H,66,73)/t35-,41-,42-,56-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1054.21 g/mol, XLogP of 9.46, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126575419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).