4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride

C114H133ClN22O35S8 — CID 158248858

About 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride

4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride (PubChem CID 158248858) has the molecular formula C114H133ClN22O35S8 and a molecular weight of 2663.43 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride
• PubChem CID: 158248858
• Molecular Formula: C114H133ClN22O35S8
• Molecular Weight: 2663.43 g/mol
• Exact Mass: 2660.68
• IUPAC Name: 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3nc(C(=O)Nc4nc(C(=O)OCC)cs4)cs3)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)O)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.CCOC(=O)c1csc(NC(=O)c2csc(N)n2)n1.CCOC(=O)c1csc(NC(=O)c2csc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)n2)n1.CCOC(=O)c1csc(NC(=O)c2csc(NC(=O)OC(C)(C)C)n2)n1.Cl
• InChI: InChI=1S/C36H42N6O11S2.C27H28N6O7S2.C26H34N2O9.C15H18N4O5S2.C10H10N4O3S2.ClH/c1-4-14-52-36(47)42-25-18-27(26(48-3)17-21(25)31(45)41-13-8-10-24(41)32(42)53-29-12-6-7-15-51-29)50-16-9-11-28(43)39-34-37-22(19-54-34)30(44)40-35-38-23(20-55-35)33(46)49-5-2;1-3-39-25(37)19-14-42-27(30-19)32-23(35)18-13-41-26(29-18)31-22(34)7-5-9-40-21-11-17-16(10-20(21)38-2)24(36)33-8-4-6-15(33)12-28-17;1-3-12-36-26(32)28-19-16-21(34-14-7-9-22(29)30)20(33-2)15-17(19)24(31)27-11-6-8-18(27)25(28)37-23-10-4-5-13-35-23;1-5-23-11(21)9-7-26-12(17-9)18-10(20)8-6-25-13(16-8)19-14(22)24-15(2,3)4;1-2-17-8(16)6-4-19-10(13-6)14-7(15)5-3-18-9(11)12-5;/h4,17-20,24,29,32H,1,5-16H2,2-3H3,(H,37,39,43)(H,38,40,44);10-15H,3-9H2,1-2H3,(H,29,31,34)(H,30,32,35);3,15-16,18,23,25H,1,4-14H2,2H3,(H,29,30);6-7H,5H2,1-4H3,(H,16,19,22)(H,17,18,20);3-4H,2H2,1H3,(H2,11,12)(H,13,14,15);1H/t24-,29?,32?;15-;18-,23?,25?;;;/m000.../s1
• InChIKey: PWSHMJWBZIUYGS-JIYCUMBKSA-N
• XLogP: 18.57
• TPSA: 709.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 52
• Rotatable Bonds: 45
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2663.43
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride?

The IUPAC name of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride (CID 158248858) is 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride.

What is the SMILES notation for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride?

The canonical SMILES for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3nc(C(=O)Nc4nc(C(=O)OCC)cs4)cs3)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)O)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.CCOC(=O)c1csc(NC(=O)c2csc(N)n2)n1.CCOC(=O)c1csc(NC(=O)c2csc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)n2)n1.CCOC(=O)c1csc(NC(=O)c2csc(NC(=O)OC(C)(C)C)n2)n1.Cl.

What is the InChIKey of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride?

The InChIKey is PWSHMJWBZIUYGS-JIYCUMBKSA-N. The full InChI is InChI=1S/C36H42N6O11S2.C27H28N6O7S2.C26H34N2O9.C15H18N4O5S2.C10H10N4O3S2.ClH/c1-4-14-52-36(47)42-25-18-27(26(48-3)17-21(25)31(45)41-13-8-10-24(41)32(42)53-29-12-6-7-15-51-29)50-16-9-11-28(43)39-34-37-22(19-54-34)30(44)40-35-38-23(20-55-35)33(46)49-5-2;1-3-39-25(37)19-14-42-27(30-19)32-23(35)18-13-41-26(29-18)31-22(34)7-5-9-40-21-11-17-16(10-20(21)38-2)24(36)33-8-4-6-15(33)12-28-17;1-3-12-36-26(32)28-19-16-21(34-14-7-9-22(29)30)20(33-2)15-17(19)24(31)27-11-6-8-18(27)25(28)37-23-10-4-5-13-35-23;1-5-23-11(21)9-7-26-12(17-9)18-10(20)8-6-25-13(16-8)19-14(22)24-15(2,3)4;1-2-17-8(16)6-4-19-10(13-6)14-7(15)5-3-18-9(11)12-5;/h4,17-20,24,29,32H,1,5-16H2,2-3H3,(H,37,39,43)(H,38,40,44);10-15H,3-9H2,1-2H3,(H,29,31,34)(H,30,32,35);3,15-16,18,23,25H,1,4-14H2,2H3,(H,29,30);6-7H,5H2,1-4H3,(H,16,19,22)(H,17,18,20);3-4H,2H2,1H3,(H2,11,12)(H,13,14,15);1H/t24-,29?,32?;15-;18-,23?,25?;;;/m000.../s1.

What are the key properties of 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride?

4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride has a molecular weight of 2663.43 g/mol, XLogP of 18.57, 45 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate;ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 158248858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).