(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid

C94H101N17O17S2 — CID 174231874

About (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid

(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid (PubChem CID 174231874) has the molecular formula C94H101N17O17S2 and a molecular weight of 1805.08 g/mol. Its IUPAC name is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid
• PubChem CID: 174231874
• Molecular Formula: C94H101N17O17S2
• Molecular Weight: 1805.08 g/mol
• Exact Mass: 1803.70
• IUPAC Name: (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid
• SMILES: COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](COCNC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCN5C(=O)C(Sc6ccccc6)=C(Sc6ccccc6)C5=O)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](CC(N)=O)CC(=O)O)C1=O
• InChI: InChI=1S/C94H101N17O17S2/c1-93(102-39-16-19-60-26-31-74(126-3)73(48-60)109-44-36-80(117)111(92(109)125)57-100-86(120)62(50-75(95)112)51-81(118)119)37-45-107(46-38-93)64-33-41-108(42-34-64)91-104-71-30-27-61(70-55-106(2)88(122)82-68(70)32-40-96-82)49-69(71)85(105-91)94(128-65-28-29-65,63-20-10-5-11-21-63)56-127-58-101-78(115)53-99-87(121)72(47-59-17-8-4-9-18-59)103-79(116)54-98-77(114)52-97-76(113)35-43-110-89(123)83(129-66-22-12-6-13-23-66)84(90(110)124)130-67-24-14-7-15-25-67/h4-15,17-18,20-27,30-32,40,48-49,55,62,64-65,72,96,102H,28-29,33-39,41-47,50-54,56-58H2,1-3H3,(H2,95,112)(H,97,113)(H,98,114)(H,99,121)(H,100,120)(H,101,115)(H,103,116)(H,118,119)/t62-,72-,94-/m0/s1
• InChIKey: AJMGWMFKIXDODA-LRJONFAASA-N
• XLogP: 6.29
• TPSA: 442.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.08
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid?

The IUPAC name of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid (CID 174231874) is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid.

What is the SMILES notation for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid?

The canonical SMILES for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid is COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](COCNC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCN5C(=O)C(Sc6ccccc6)=C(Sc6ccccc6)C5=O)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](CC(N)=O)CC(=O)O)C1=O.

What is the InChIKey of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid?

The InChIKey is AJMGWMFKIXDODA-LRJONFAASA-N. The full InChI is InChI=1S/C94H101N17O17S2/c1-93(102-39-16-19-60-26-31-74(126-3)73(48-60)109-44-36-80(117)111(92(109)125)57-100-86(120)62(50-75(95)112)51-81(118)119)37-45-107(46-38-93)64-33-41-108(42-34-64)91-104-71-30-27-61(70-55-106(2)88(122)82-68(70)32-40-96-82)49-69(71)85(105-91)94(128-65-28-29-65,63-20-10-5-11-21-63)56-127-58-101-78(115)53-99-87(121)72(47-59-17-8-4-9-18-59)103-79(116)54-98-77(114)52-97-76(113)35-43-110-89(123)83(129-66-22-12-6-13-23-66)84(90(110)124)130-67-24-14-7-15-25-67/h4-15,17-18,20-27,30-32,40,48-49,55,62,64-65,72,96,102H,28-29,33-39,41-47,50-54,56-58H2,1-3H3,(H2,95,112)(H,97,113)(H,98,114)(H,99,121)(H,100,120)(H,101,115)(H,103,116)(H,118,119)/t62-,72-,94-/m0/s1.

What are the key properties of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid?

(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid has a molecular weight of 1805.08 g/mol, XLogP of 6.29, 39 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-[[[2-[[(2S)-2-[[2-[[2-[3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-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]methylcarbamoyl]-5-oxopentanoic acid is sourced from PubChem (CID 174231874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).