[3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid

C86H110N16O19 — CID 174231819

About [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid

[3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid (PubChem CID 174231819) has the molecular formula C86H110N16O19 and a molecular weight of 1671.92 g/mol. Its IUPAC name is [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid
• PubChem CID: 174231819
• Molecular Formula: C86H110N16O19
• Molecular Weight: 1671.92 g/mol
• Exact Mass: 1670.81
• IUPAC Name: [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid
• SMILES: COc1cc(=O)n(C)cc1-c1ccc2nc(N3CCC(CN4C[C@@H](C)N(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)C[C@@H]4C)CC3)nc(C(CO)(CC3CC3)c3ccc(C(C(Cc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)N(C)C(=O)O)N(C)C(=O)O)cc3)c2c1
• InChI: InChI=1S/C86H110N16O19/c1-51(2)75(92-71(105)31-37-120-39-40-121-38-36-101-72(106)26-27-73(101)107)79(110)90-65(11-10-32-88-81(87)112)78(109)89-61-22-14-54(15-23-61)41-67(96(6)84(114)115)76(97(7)85(116)117)57-16-20-60(21-17-57)86(50-103,45-55-12-13-55)77-62-42-58(63-49-95(5)74(108)44-69(63)119-9)18-24-64(62)91-82(94-77)98-33-28-56(29-34-98)48-99-46-53(4)102(47-52(99)3)80(111)59-19-25-68(118-8)66(43-59)100-35-30-70(104)93-83(100)113/h14-27,42-44,49,51-53,55-56,65,67,75-76,103H,10-13,28-41,45-48,50H2,1-9H3,(H,89,109)(H,90,110)(H,92,105)(H,114,115)(H,116,117)(H3,87,88,112)(H,93,104,113)/t52-,53+,65-,67?,75-,76?,86?/m0/s1
• InChIKey: QVDNCVJURVVOIL-FOJLRHFLSA-N
• XLogP: 6.22
• TPSA: 442.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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 [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid?

The IUPAC name of [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid (CID 174231819) is [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid?

The canonical SMILES for [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid is COc1cc(=O)n(C)cc1-c1ccc2nc(N3CCC(CN4C[C@@H](C)N(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)C[C@@H]4C)CC3)nc(C(CO)(CC3CC3)c3ccc(C(C(Cc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)N(C)C(=O)O)N(C)C(=O)O)cc3)c2c1.

What is the InChIKey of [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid?

The InChIKey is QVDNCVJURVVOIL-FOJLRHFLSA-N. The full InChI is InChI=1S/C86H110N16O19/c1-51(2)75(92-71(105)31-37-120-39-40-121-38-36-101-72(106)26-27-73(101)107)79(110)90-65(11-10-32-88-81(87)112)78(109)89-61-22-14-54(15-23-61)41-67(96(6)84(114)115)76(97(7)85(116)117)57-16-20-60(21-17-57)86(50-103,45-55-12-13-55)77-62-42-58(63-49-95(5)74(108)44-69(63)119-9)18-24-64(62)91-82(94-77)98-33-28-56(29-34-98)48-99-46-53(4)102(47-52(99)3)80(111)59-19-25-68(118-8)66(43-59)100-35-30-70(104)93-83(100)113/h14-27,42-44,49,51-53,55-56,65,67,75-76,103H,10-13,28-41,45-48,50H2,1-9H3,(H,89,109)(H,90,110)(H,92,105)(H,114,115)(H,116,117)(H3,87,88,112)(H,93,104,113)/t52-,53+,65-,67?,75-,76?,86?/m0/s1.

What are the key properties of [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid?

[3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid has a molecular weight of 1671.92 g/mol, XLogP of 6.22, 38 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-1-[carboxy(methyl)amino]-1-[4-[1-cyclopropyl-2-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-3-hydroxypropan-2-yl]phenyl]propan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 174231819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).