(2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide

C67H74N8O12 — CID 166040049

IUPAC(2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide
SMILESC[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCN9C(=O)C1C2CC(C1C9=O)C(=C2)C(C)C
InChIInChI=1S/C67H74N8O12/c1-36(2)48-26-41-27-49(48)60-59(41)66(81)73(67(60)82)21-10-9-12-58(76)72-61(37(3)4)63(78)70-38(5)62(77)71-44-17-13-39(14-18-44)42-24-45-32-68-52-30-56(54(84-7)28-50(52)64(79)74(45)34-42)86-22-11-23-87-57-31-53-51(29-55(57)85-8)65(80)75-35-43(25-46(75)33-69-53)40-15-19-47(83-6)20-16-40/h13-20,26,28-38,41,45-46,49,59-61H,9-12,21-25,27H2,1-8H3,(H,70,78)(H,71,77)(H,72,76)/t38-,41?,45-,46-,49?,59?,60?,61-/m0/s1
InChIKeyGBYYOJXEUBOVIW-IPKDHVFCSA-N
MW1183.30 g/mol
LogP5.60
Rot. Bonds23

About (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide (PubChem CID 166040049) has the molecular formula C67H74N8O12 and a molecular weight of 1183.30 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide
PubChem CID166040049
Molecular FormulaC67H74N8O12
Molecular Weight1183.30 g/mol
Exact Mass1182.54
IUPAC Name(2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide
SMILESC[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCN9C(=O)C1C2CC(C1C9=O)C(=C2)C(C)C
InChIInChI=1S/C67H74N8O12/c1-36(2)48-26-41-27-49(48)60-59(41)66(81)73(67(60)82)21-10-9-12-58(76)72-61(37(3)4)63(78)70-38(5)62(77)71-44-17-13-39(14-18-44)42-24-45-32-68-52-30-56(54(84-7)28-50(52)64(79)74(45)34-42)86-22-11-23-87-57-31-53-51(29-55(57)85-8)65(80)75-35-43(25-46(75)33-69-53)40-15-19-47(83-6)20-16-40/h13-20,26,28-38,41,45-46,49,59-61H,9-12,21-25,27H2,1-8H3,(H,70,78)(H,71,77)(H,72,76)/t38-,41?,45-,46-,49?,59?,60?,61-/m0/s1
InChIKeyGBYYOJXEUBOVIW-IPKDHVFCSA-N
XLogP5.60
TPSA236.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms87
Complexity2730

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.30
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide (CID 166040049) is (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide is C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCN9C(=O)C1C2CC(C1C9=O)C(=C2)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide?
The InChIKey is GBYYOJXEUBOVIW-IPKDHVFCSA-N. The full InChI is InChI=1S/C67H74N8O12/c1-36(2)48-26-41-27-49(48)60-59(41)66(81)73(67(60)82)21-10-9-12-58(76)72-61(37(3)4)63(78)70-38(5)62(77)71-44-17-13-39(14-18-44)42-24-45-32-68-52-30-56(54(84-7)28-50(52)64(79)74(45)34-42)86-22-11-23-87-57-31-53-51(29-55(57)85-8)65(80)75-35-43(25-46(75)33-69-53)40-15-19-47(83-6)20-16-40/h13-20,26,28-38,41,45-46,49,59-61H,9-12,21-25,27H2,1-8H3,(H,70,78)(H,71,77)(H,72,76)/t38-,41?,45-,46-,49?,59?,60?,61-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide?
(2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide has a molecular weight of 1183.30 g/mol, XLogP of 5.60, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[4-[(6aS)-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-[5-(3,5-dioxo-8-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)pentanoylamino]-3-methylbutanamide is sourced from PubChem (CID 166040049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).