(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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

C87H97N15O17S2 — CID 174231822

About (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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 174231822) has the molecular formula C87H97N15O17S2 and a molecular weight of 1688.95 g/mol. Its IUPAC name is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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: 174231822
• Molecular Formula: C87H97N15O17S2
• Molecular Weight: 1688.95 g/mol
• Exact Mass: 1687.66
• IUPAC Name: (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)[C@H](CC(N)=O)NC(=O)CCOCCOCCN5C(=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/C87H97N15O17S2/c1-86(93-34-13-14-55-21-26-69(115-3)68(46-55)100-38-30-73(106)102(85(100)114)53-91-79(109)57(48-70(88)103)49-74(107)108)32-39-98(40-33-86)59-28-36-99(37-29-59)84-95-66-25-22-56(65-51-97(2)81(111)75-63(65)27-35-90-75)47-64(66)78(96-84)87(119-60-23-24-60,58-15-7-4-8-16-58)52-118-54-92-80(110)67(50-71(89)104)94-72(105)31-42-116-44-45-117-43-41-101-82(112)76(120-61-17-9-5-10-18-61)77(83(101)113)121-62-19-11-6-12-20-62/h4-12,15-22,25-27,35,46-47,51,57,59-60,67,90,93H,23-24,28-34,36-45,48-50,52-54H2,1-3H3,(H2,88,103)(H2,89,104)(H,91,109)(H,92,110)(H,94,105)(H,107,108)/t57-,67-,87-/m0/s1
• InChIKey: CYBGVHMXUWGDFI-OISSRCTASA-N
• XLogP: 6.61
• TPSA: 417.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.95
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	8
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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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 174231822) is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)[C@H](CC(N)=O)NC(=O)CCOCCOCCN5C(=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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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 CYBGVHMXUWGDFI-OISSRCTASA-N. The full InChI is InChI=1S/C87H97N15O17S2/c1-86(93-34-13-14-55-21-26-69(115-3)68(46-55)100-38-30-73(106)102(85(100)114)53-91-79(109)57(48-70(88)103)49-74(107)108)32-39-98(40-33-86)59-28-36-99(37-29-59)84-95-66-25-22-56(65-51-97(2)81(111)75-63(65)27-35-90-75)47-64(66)78(96-84)87(119-60-23-24-60,58-15-7-4-8-16-58)52-118-54-92-80(110)67(50-71(89)104)94-72(105)31-42-116-44-45-117-43-41-101-82(112)76(120-61-17-9-5-10-18-61)77(83(101)113)121-62-19-11-6-12-20-62/h4-12,15-22,25-27,35,46-47,51,57,59-60,67,90,93H,23-24,28-34,36-45,48-50,52-54H2,1-3H3,(H2,88,103)(H2,89,104)(H,91,109)(H,92,110)(H,94,105)(H,107,108)/t57-,67-,87-/m0/s1.

What are the key properties of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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 1688.95 g/mol, XLogP of 6.61, 39 rotatable bonds, 8 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)-2-[[[(2S)-4-amino-2-[3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]amino]methoxy]-1-cyclopropyloxy-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 174231822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).