(2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

C81H89N9O16 — CID 155401984

About (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 155401984) has the molecular formula C81H89N9O16 and a molecular weight of 1444.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 155401984
• Molecular Formula: C81H89N9O16
• Molecular Weight: 1444.65 g/mol
• Exact Mass: 1443.64
• IUPAC Name: (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N8Cc9ccccc9C9=C(C9)c9ccccc98)C(C)C)cc7)CC5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C81H89N9O16/c1-50(2)77(87-75(92)26-30-101-32-34-103-36-37-104-35-33-102-31-27-82-74(91)24-25-76(93)90-47-54-12-7-8-13-61(54)63-40-64(63)62-14-9-10-15-69(62)90)79(95)85-51(3)78(94)86-57-20-16-52(17-21-57)55-38-58-45-83-67-43-72(70(99-5)41-65(67)80(96)88(58)48-55)105-28-11-29-106-73-44-68-66(42-71(73)100-6)81(97)89-49-56(39-59(89)46-84-68)53-18-22-60(98-4)23-19-53/h7-10,12-23,41-46,48-51,58-59,77H,11,24-40,47H2,1-6H3,(H,82,91)(H,85,95)(H,86,94)(H,87,92)/t51-,58?,59-,77-/m0/s1
• InChIKey: CNHMJIPPXGXOOZ-CLCFPNOSSA-N
• XLogP: 10.30
• TPSA: 285.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.65
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide (CID 155401984) is (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N8Cc9ccccc9C9=C(C9)c9ccccc98)C(C)C)cc7)CC5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is CNHMJIPPXGXOOZ-CLCFPNOSSA-N. The full InChI is InChI=1S/C81H89N9O16/c1-50(2)77(87-75(92)26-30-101-32-34-103-36-37-104-35-33-102-31-27-82-74(91)24-25-76(93)90-47-54-12-7-8-13-61(54)63-40-64(63)62-14-9-10-15-69(62)90)79(95)85-51(3)78(94)86-57-20-16-52(17-21-57)55-38-58-45-83-67-43-72(70(99-5)41-65(67)80(96)88(58)48-55)105-28-11-29-106-73-44-68-66(42-71(73)100-6)81(97)89-49-56(39-59(89)46-84-68)53-18-22-60(98-4)23-19-53/h7-10,12-23,41-46,48-51,58-59,77H,11,24-40,47H2,1-6H3,(H,82,91)(H,85,95)(H,86,94)(H,87,92)/t51-,58?,59-,77-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide?

(2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1444.65 g/mol, XLogP of 10.30, 35 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-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-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 155401984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).