(3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C83H91N13O16S2 — CID 170961723

About (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 170961723) has the molecular formula C83H91N13O16S2 and a molecular weight of 1590.85 g/mol. Its IUPAC name is (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 170961723
• Molecular Formula: C83H91N13O16S2
• Molecular Weight: 1590.85 g/mol
• Exact Mass: 1589.61
• IUPAC Name: (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• 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](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCOCCOCCN2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)C1=O
• InChI: InChI=1S/C83H91N13O16S2/c1-82(32-39-92(40-33-82)56-28-36-93(37-29-56)80-89-63-25-22-54(62-49-91(2)77(105)71-60(62)27-35-84-71)47-61(63)74(90-80)83(51-98,112-57-23-24-57)55-15-7-4-8-16-55)86-34-13-14-53-21-26-67(109-3)66(46-53)94-38-30-69(100)96(81(94)108)52-85-75(103)64(48-70(101)102)88-76(104)65(50-97)87-68(99)31-42-110-44-45-111-43-41-95-78(106)72(113-58-17-9-5-10-18-58)73(79(95)107)114-59-19-11-6-12-20-59/h4-12,15-22,25-27,35,46-47,49,56-57,64-65,84,86,97-98H,23-24,28-34,36-45,48,50-52H2,1-3H3,(H,85,103)(H,87,99)(H,88,104)(H,101,102)/t64-,65-,83-/m0/s1
• InChIKey: CNAFQMVSBVSCFT-DDXMWUAESA-N
• XLogP: 6.62
• TPSA: 362.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.85
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 170961723) is (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid 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](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCOCCOCCN2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)C1=O.

What is the InChIKey of (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is CNAFQMVSBVSCFT-DDXMWUAESA-N. The full InChI is InChI=1S/C83H91N13O16S2/c1-82(32-39-92(40-33-82)56-28-36-93(37-29-56)80-89-63-25-22-54(62-49-91(2)77(105)71-60(62)27-35-84-71)47-61(63)74(90-80)83(51-98,112-57-23-24-57)55-15-7-4-8-16-55)86-34-13-14-53-21-26-67(109-3)66(46-53)94-38-30-69(100)96(81(94)108)52-85-75(103)64(48-70(101)102)88-76(104)65(50-97)87-68(99)31-42-110-44-45-111-43-41-95-78(106)72(113-58-17-9-5-10-18-58)73(79(95)107)114-59-19-11-6-12-20-59/h4-12,15-22,25-27,35,46-47,49,56-57,64-65,84,86,97-98H,23-24,28-34,36-45,48,50-52H2,1-3H3,(H,85,103)(H,87,99)(H,88,104)(H,101,102)/t64-,65-,83-/m0/s1.

What are the key properties of (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1590.85 g/mol, XLogP of 6.62, 34 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[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]methylamino]-3-[[(2S)-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170961723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).