(2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

C88H125N9O20S — CID 139298471

About (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

(2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 139298471) has the molecular formula C88H125N9O20S and a molecular weight of 1661.08 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 139298471
• Molecular Formula: C88H125N9O20S
• Molecular Weight: 1661.08 g/mol
• Exact Mass: 1659.88
• IUPAC Name: (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C4CC4)C[C@@H]1C=N3)N=C[C@H]1CC(c3ccc(NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)CC(SC(C)(C)CC5CCCCCCCCC5)C4=O)C(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C88H125N9O20S/c1-60(2)82(94-80(99)27-32-108-34-36-110-38-40-112-42-44-114-46-47-115-45-43-113-41-39-111-37-35-109-33-28-89-79(98)26-29-95-81(100)54-78(87(95)105)118-88(4,5)55-62-18-14-11-9-8-10-12-15-19-62)84(102)92-61(3)83(101)93-67-24-22-64(23-25-67)66-49-69-57-91-73-53-77(75(107-7)51-71(73)86(104)97(69)59-66)117-31-17-13-16-30-116-76-52-72-70(50-74(76)106-6)85(103)96-58-65(63-20-21-63)48-68(96)56-90-72/h22-25,50-53,56-63,68-69,78,82H,8-21,26-49,54-55H2,1-7H3,(H,89,98)(H,92,102)(H,93,101)(H,94,99)/t61-,68-,69-,78?,82-/m1/s1
• InChIKey: CDEPKYUBUQESJF-TUMJTNJPSA-N
• XLogP: 11.31
• TPSA: 329.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.08
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 139298471) is (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C4CC4)C[C@@H]1C=N3)N=C[C@H]1CC(c3ccc(NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)CC(SC(C)(C)CC5CCCCCCCCC5)C4=O)C(C)C)cc3)=CN1C2=O.

What is the InChIKey of (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is CDEPKYUBUQESJF-TUMJTNJPSA-N. The full InChI is InChI=1S/C88H125N9O20S/c1-60(2)82(94-80(99)27-32-108-34-36-110-38-40-112-42-44-114-46-47-115-45-43-113-41-39-111-37-35-109-33-28-89-79(98)26-29-95-81(100)54-78(87(95)105)118-88(4,5)55-62-18-14-11-9-8-10-12-15-19-62)84(102)92-61(3)83(101)93-67-24-22-64(23-25-67)66-49-69-57-91-73-53-77(75(107-7)51-71(73)86(104)97(69)59-66)117-31-17-13-16-30-116-76-52-72-70(50-74(76)106-6)85(103)96-58-65(63-20-21-63)48-68(96)56-90-72/h22-25,50-53,56-63,68-69,78,82H,8-21,26-49,54-55H2,1-7H3,(H,89,98)(H,92,102)(H,93,101)(H,94,99)/t61-,68-,69-,78?,82-/m1/s1.

What are the key properties of (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

(2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1661.08 g/mol, XLogP of 11.31, 52 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-[4-[(6aR)-3-[5-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(1-cyclodecyl-2-methylpropan-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 139298471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).