(2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate

C172H203N19O35 — CID 161401395

About (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate

(2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate (PubChem CID 161401395) has the molecular formula C172H203N19O35 and a molecular weight of 3096.61 g/mol. Its IUPAC name is (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate.

Molecular Properties

• Compound Name: (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate
• PubChem CID: 161401395
• Molecular Formula: C172H203N19O35
• Molecular Weight: 3096.61 g/mol
• Exact Mass: 3094.47
• IUPAC Name: (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate
• SMILES: C=CCOC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Cc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(C7CC7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)CC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(C3CC3)=CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](N)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(C3CC3)=CN1C2=O
• InChI: InChI=1S/C73H94N8O19.C52H57N5O9.C47H52N6O7/c1-48(2)70(78-67(84)16-21-91-23-25-93-27-29-95-31-33-97-35-36-98-34-32-96-30-28-94-26-24-92-22-17-74-66(83)15-18-79-68(85)13-14-69(79)86)62(82)38-50(4)71(87)77-55-11-9-52(10-12-55)54-40-56-44-75-60-42-63(49(3)37-58(60)72(88)80(56)47-54)99-19-6-20-100-65-43-61-59(41-64(65)90-5)73(89)81-46-53(51-7-8-51)39-57(81)45-76-61;1-7-15-66-52(62)55-49(30(2)3)45(59)19-31(4)44(58)20-33-9-11-34(12-10-33)36-21-38-26-53-42-24-46(32(5)18-40(42)50(60)56(38)28-36)64-16-8-17-65-48-25-43-41(23-47(48)63-6)51(61)57-29-37(35-13-14-35)22-39(57)27-54-43;1-26(2)44(48)40(54)16-28(4)45(55)51-33-11-9-30(10-12-33)32-18-34-22-49-38-20-41(27(3)15-36(38)46(56)52(34)25-32)59-13-6-14-60-43-21-39-37(19-42(43)58-5)47(57)53-24-31(29-7-8-29)17-35(53)23-50-39/h9-14,37,41-48,50-51,56-57,70H,6-8,15-36,38-40H2,1-5H3,(H,74,83)(H,77,87)(H,78,84);7,9-12,18,23-31,35,38-39,49H,1,8,13-17,19-22H2,2-6H3,(H,55,62);9-12,15,19-26,28-29,34-35,44H,6-8,13-14,16-18,48H2,1-5H3,(H,51,55)/t50-,56+,57+,70?;31-,38+,39+,49+;28-,34+,35+,44+/m111/s1
• InChIKey: VUHAJZCWSIGVQL-MCLZDGORSA-N
• XLogP: 22.93
• TPSA: 639.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 80
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3096.61
LogP ≤ 5	22.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate?

The IUPAC name of (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate (CID 161401395) is (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate.

What is the SMILES notation for (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate?

The canonical SMILES for (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate is C=CCOC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Cc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(C7CC7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)CC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(C3CC3)=CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](N)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(C3CC3)=CN1C2=O.

What is the InChIKey of (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate?

The InChIKey is VUHAJZCWSIGVQL-MCLZDGORSA-N. The full InChI is InChI=1S/C73H94N8O19.C52H57N5O9.C47H52N6O7/c1-48(2)70(78-67(84)16-21-91-23-25-93-27-29-95-31-33-97-35-36-98-34-32-96-30-28-94-26-24-92-22-17-74-66(83)15-18-79-68(85)13-14-69(79)86)62(82)38-50(4)71(87)77-55-11-9-52(10-12-55)54-40-56-44-75-60-42-63(49(3)37-58(60)72(88)80(56)47-54)99-19-6-20-100-65-43-61-59(41-64(65)90-5)73(89)81-46-53(51-7-8-51)39-57(81)45-76-61;1-7-15-66-52(62)55-49(30(2)3)45(59)19-31(4)44(58)20-33-9-11-34(12-10-33)36-21-38-26-53-42-24-46(32(5)18-40(42)50(60)56(38)28-36)64-16-8-17-65-48-25-43-41(23-47(48)63-6)51(61)57-29-37(35-13-14-35)22-39(57)27-54-43;1-26(2)44(48)40(54)16-28(4)45(55)51-33-11-9-30(10-12-33)32-18-34-22-49-38-20-41(27(3)15-36(38)46(56)52(34)25-32)59-13-6-14-60-43-21-39-37(19-42(43)58-5)47(57)53-24-31(29-7-8-29)17-35(53)23-50-39/h9-14,37,41-48,50-51,56-57,70H,6-8,15-36,38-40H2,1-5H3,(H,74,83)(H,77,87)(H,78,84);7,9-12,18,23-31,35,38-39,49H,1,8,13-17,19-22H2,2-6H3,(H,55,62);9-12,15,19-26,28-29,34-35,44H,6-8,13-14,16-18,48H2,1-5H3,(H,51,55)/t50-,56+,57+,70?;31-,38+,39+,49+;28-,34+,35+,44+/m111/s1.

What are the key properties of (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate?

(2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate has a molecular weight of 3096.61 g/mol, XLogP of 22.93, 80 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-amino-2,6-dimethyl-4-oxoheptanamide;(2R)-N-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide;prop-2-enyl N-[(3S,6R)-8-[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-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2,6-dimethyl-4,7-dioxooctan-3-yl]carbamate is sourced from PubChem (CID 161401395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).