(3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide

C87H93N13O13S2 — CID 174231869

About (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide

(3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide (PubChem CID 174231869) has the molecular formula C87H93N13O13S2 and a molecular weight of 1592.91 g/mol. Its IUPAC name is (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide.

Molecular Properties

• Compound Name: (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide
• PubChem CID: 174231869
• Molecular Formula: C87H93N13O13S2
• Molecular Weight: 1592.91 g/mol
• Exact Mass: 1591.65
• IUPAC Name: (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide
• SMILES: COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](CO)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](Cc2ccccc2)C(NC(=O)CCOCCOCCN2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)C(N)=O)C1=O
• InChI: InChI=1S/C87H93N13O13S2/c1-86(37-44-96(45-38-86)61-33-41-97(42-34-61)84-92-69-30-27-59(68-54-95(2)81(106)75-65(68)32-40-89-75)53-66(69)78(94-84)87(55-101,113-62-28-29-62)60-20-10-5-11-21-60)91-39-16-19-58-26-31-71(110-3)70(52-58)98-43-35-73(103)100(85(98)109)56-90-80(105)67(51-57-17-8-4-9-18-57)74(79(88)104)93-72(102)36-47-111-49-50-112-48-46-99-82(107)76(114-63-22-12-6-13-23-63)77(83(99)108)115-64-24-14-7-15-25-64/h4-15,17-18,20-27,30-32,40,52-54,61-62,67,74,89,91,101H,28-29,33-39,41-51,55-56H2,1-3H3,(H2,88,104)(H,90,105)(H,93,102)/t67-,74?,87-/m0/s1
• InChIKey: NTWFIZFLEJDHIE-LBIFLEPISA-N
• XLogP: 9.01
• TPSA: 318.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.91
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide?

The IUPAC name of (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide (CID 174231869) is (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide.

What is the SMILES notation for (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide?

The canonical SMILES for (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide is COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](CO)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](Cc2ccccc2)C(NC(=O)CCOCCOCCN2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)C(N)=O)C1=O.

What is the InChIKey of (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide?

The InChIKey is NTWFIZFLEJDHIE-LBIFLEPISA-N. The full InChI is InChI=1S/C87H93N13O13S2/c1-86(37-44-96(45-38-86)61-33-41-97(42-34-61)84-92-69-30-27-59(68-54-95(2)81(106)75-65(68)32-40-89-75)53-66(69)78(94-84)87(55-101,113-62-28-29-62)60-20-10-5-11-21-60)91-39-16-19-58-26-31-71(110-3)70(52-58)98-43-35-73(103)100(85(98)109)56-90-80(105)67(51-57-17-8-4-9-18-57)74(79(88)104)93-72(102)36-47-111-49-50-112-48-46-99-82(107)76(114-63-22-12-6-13-23-63)77(83(99)108)115-64-24-14-7-15-25-64/h4-15,17-18,20-27,30-32,40,52-54,61-62,67,74,89,91,101H,28-29,33-39,41-51,55-56H2,1-3H3,(H2,88,104)(H,90,105)(H,93,102)/t67-,74?,87-/m0/s1.

What are the key properties of (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide?

(3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide has a molecular weight of 1592.91 g/mol, XLogP of 9.01, 33 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-benzyl-N'-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]butanediamide is sourced from PubChem (CID 174231869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).