(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

C76H95N9O21 — CID 135260194

About (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 135260194) has the molecular formula C76H95N9O21 and a molecular weight of 1470.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 135260194
• Molecular Formula: C76H95N9O21
• Molecular Weight: 1470.64 g/mol
• Exact Mass: 1469.66
• IUPAC Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc5c(c4)OCO5)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNCCCN4C(=O)C=CC4=O)C(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C76H95N9O21/c1-50(2)72(82-69(86)16-22-95-24-26-97-28-30-99-32-34-101-36-37-102-35-33-100-31-29-98-27-25-96-23-18-77-17-6-19-83-70(87)14-15-71(83)88)74(90)80-51(3)73(89)81-56-11-8-52(9-12-56)54-38-57-45-78-61-43-67(64(93-4)41-59(61)75(91)84(57)47-54)103-20-7-21-104-68-44-62-60(42-65(68)94-5)76(92)85-48-55(39-58(85)46-79-62)53-10-13-63-66(40-53)106-49-105-63/h8-15,40-48,50-51,57-58,72,77H,6-7,16-39,49H2,1-5H3,(H,80,90)(H,81,89)(H,82,86)/t51-,57-,58-,72-/m0/s1
• InChIKey: WKCSJCUGAVASRG-VYQDRMGASA-N
• XLogP: 6.24
• TPSA: 331.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.64
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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 (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 135260194) is (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc5c(c4)OCO5)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNCCCN4C(=O)C=CC4=O)C(C)C)cc3)=CN1C2=O.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is WKCSJCUGAVASRG-VYQDRMGASA-N. The full InChI is InChI=1S/C76H95N9O21/c1-50(2)72(82-69(86)16-22-95-24-26-97-28-30-99-32-34-101-36-37-102-35-33-100-31-29-98-27-25-96-23-18-77-17-6-19-83-70(87)14-15-71(83)88)74(90)80-51(3)73(89)81-56-11-8-52(9-12-56)54-38-57-45-78-61-43-67(64(93-4)41-59(61)75(91)84(57)47-54)103-20-7-21-104-68-44-62-60(42-65(68)94-5)76(92)85-48-55(39-58(85)46-79-62)53-10-13-63-66(40-53)106-49-105-63/h8-15,40-48,50-51,57-58,72,77H,6-7,16-39,49H2,1-5H3,(H,80,90)(H,81,89)(H,82,86)/t51-,57-,58-,72-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1470.64 g/mol, XLogP of 6.24, 47 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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-(2,5-dioxopyrrol-1-yl)propylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 135260194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).