[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate

C84H106N10O22 — CID 129195812

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate (PubChem CID 129195812) has the molecular formula C84H106N10O22 and a molecular weight of 1607.82 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate
• PubChem CID: 129195812
• Molecular Formula: C84H106N10O22
• Molecular Weight: 1607.82 g/mol
• Exact Mass: 1606.75
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(N(C)C(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)CCN6C(=O)C=CC6=O)C(C)C)cc5)ccc4CC1(C)C=N3)N=CC1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C84H106N10O22/c1-56(2)78(90-75(96)23-29-107-31-33-109-35-37-111-39-41-113-43-42-112-40-38-110-36-34-108-32-30-106-26-10-24-85-74(95)22-25-92-76(97)20-21-77(92)98)80(100)88-57(3)79(99)89-63-17-14-58(15-18-63)54-116-83(103)91(5)64-19-16-60-50-84(4)55-87-69-49-73(71(105-7)47-67(69)82(102)94(84)53-62(60)45-64)115-28-11-27-114-72-48-68-66(46-70(72)104-6)81(101)93-52-61-13-9-8-12-59(61)44-65(93)51-86-68/h8-9,12-21,45-49,51,55-57,65,78H,10-11,22-44,50,52-54H2,1-7H3,(H,85,95)(H,88,100)(H,89,99)(H,90,96)/t57-,65?,78-,84?/m0/s1
• InChIKey: RHATWSFIMPEMOO-QGCMDSLISA-N
• XLogP: 7.21
• TPSA: 359.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.82
LogP ≤ 5	7.21
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 [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate (CID 129195812) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(N(C)C(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)CCN6C(=O)C=CC6=O)C(C)C)cc5)ccc4CC1(C)C=N3)N=CC1Cc3ccccc3CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate?

The InChIKey is RHATWSFIMPEMOO-QGCMDSLISA-N. The full InChI is InChI=1S/C84H106N10O22/c1-56(2)78(90-75(96)23-29-107-31-33-109-35-37-111-39-41-113-43-42-112-40-38-110-36-34-108-32-30-106-26-10-24-85-74(95)22-25-92-76(97)20-21-77(92)98)80(100)88-57(3)79(99)89-63-17-14-58(15-18-63)54-116-83(103)91(5)64-19-16-60-50-84(4)55-87-69-49-73(71(105-7)47-67(69)82(102)94(84)53-62(60)45-64)115-28-11-27-114-72-48-68-66(46-70(72)104-6)81(101)93-52-61-13-9-8-12-59(61)44-65(93)51-86-68/h8-9,12-21,45-49,51,55-57,65,78H,10-11,22-44,50,52-54H2,1-7H3,(H,85,95)(H,88,100)(H,89,99)(H,90,96)/t57-,65?,78-,84?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate has a molecular weight of 1607.82 g/mol, XLogP of 7.21, 48 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-6a-methyl-14-oxo-7,12-dihydroisoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate is sourced from PubChem (CID 129195812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).