N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C69H73N9O14 — CID 129214769

About N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 129214769) has the molecular formula C69H73N9O14 and a molecular weight of 1252.39 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 129214769
• Molecular Formula: C69H73N9O14
• Molecular Weight: 1252.39 g/mol
• Exact Mass: 1251.53
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: C=C(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(O)N2c3cc(OCc4cccc(COc5cc6c(cc5OC)C(=O)N5Cc7ccccc7C[C@H]5CN6)n4)c(OC)cc3C(=O)N3Cc4ccccc4CC3C2O)cc1
• InChI: InChI=1S/C69H73N9O14/c1-40(2)63(74-60(79)20-7-6-12-27-75-61(80)25-26-62(75)81)65(83)71-41(3)64(82)73-47-23-21-42(22-24-47)37-92-69(87)78-54-33-59(57(89-5)31-52(54)67(85)77-36-46-17-11-9-15-44(46)29-55(77)68(78)86)91-39-49-19-13-18-48(72-49)38-90-58-32-53-51(30-56(58)88-4)66(84)76-35-45-16-10-8-14-43(45)28-50(76)34-70-53/h8-11,13-19,21-26,30-33,41,50,55,63,68-70,86-87H,1,6-7,12,20,27-29,34-39H2,2-5H3,(H,71,83)(H,73,82)(H,74,79)/t41-,50-,55?,63-,68?,69?/m0/s1
• InChIKey: ULSISOASRZKTID-OSHSHYOXSA-N
• XLogP: 6.44
• TPSA: 280.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.39
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 129214769) is N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is C=C(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(O)N2c3cc(OCc4cccc(COc5cc6c(cc5OC)C(=O)N5Cc7ccccc7C[C@H]5CN6)n4)c(OC)cc3C(=O)N3Cc4ccccc4CC3C2O)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is ULSISOASRZKTID-OSHSHYOXSA-N. The full InChI is InChI=1S/C69H73N9O14/c1-40(2)63(74-60(79)20-7-6-12-27-75-61(80)25-26-62(75)81)65(83)71-41(3)64(82)73-47-23-21-42(22-24-47)37-92-69(87)78-54-33-59(57(89-5)31-52(54)67(85)77-36-46-17-11-9-15-44(46)29-55(77)68(78)86)91-39-49-19-13-18-48(72-49)38-90-58-32-53-51(30-56(58)88-4)66(84)76-35-45-16-10-8-14-43(45)28-50(76)34-70-53/h8-11,13-19,21-26,30-33,41,50,55,63,68-70,86-87H,1,6-7,12,20,27-29,34-39H2,2-5H3,(H,71,83)(H,73,82)(H,74,79)/t41-,50-,55?,63-,68?,69?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1252.39 g/mol, XLogP of 6.44, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[4-[[[3-[[6-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-5-yl]-hydroxymethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 129214769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).