(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide

C64H80F2N12O10 — CID 170342914

About (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide

(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide (PubChem CID 170342914) has the molecular formula C64H80F2N12O10 and a molecular weight of 1215.41 g/mol. Its IUPAC name is (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide
• PubChem CID: 170342914
• Molecular Formula: C64H80F2N12O10
• Molecular Weight: 1215.41 g/mol
• Exact Mass: 1214.61
• IUPAC Name: (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Oc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](C(=O)NCc3ccc(CNC(=O)[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Oc7ccc(F)cc7)cc65)CCO4)cc3)C2)CN1
• InChI: InChI=1S/C64H80F2N12O10/c1-39-29-75(35-55(79)77-37-63(3,4)57-49(77)23-51(61(83)71-57)87-47-15-11-43(65)12-16-47)45(27-67-39)31-73-19-21-85-53(33-73)59(81)69-25-41-7-9-42(10-8-41)26-70-60(82)54-34-74(20-22-86-54)32-46-28-68-40(2)30-76(46)36-56(80)78-38-64(5,6)58-50(78)24-52(62(84)72-58)88-48-17-13-44(66)14-18-48/h7-18,23-24,39-40,45-46,53-54,67-68H,19-22,25-38H2,1-6H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)/t39-,40-,45-,46-,53+,54+/m1/s1
• InChIKey: GJUNOVISAFIOKV-URFWBLSOSA-N
• XLogP: 3.53
• TPSA: 238.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.41
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

The IUPAC name of (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide (CID 170342914) is (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide.

What is the SMILES notation for (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

The canonical SMILES for (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Oc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](C(=O)NCc3ccc(CNC(=O)[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Oc7ccc(F)cc7)cc65)CCO4)cc3)C2)CN1.

What is the InChIKey of (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

The InChIKey is GJUNOVISAFIOKV-URFWBLSOSA-N. The full InChI is InChI=1S/C64H80F2N12O10/c1-39-29-75(35-55(79)77-37-63(3,4)57-49(77)23-51(61(83)71-57)87-47-15-11-43(65)12-16-47)45(27-67-39)31-73-19-21-85-53(33-73)59(81)69-25-41-7-9-42(10-8-41)26-70-60(82)54-34-74(20-22-86-54)32-46-28-68-40(2)30-76(46)36-56(80)78-38-64(5,6)58-50(78)24-52(62(84)72-58)88-48-17-13-44(66)14-18-48/h7-18,23-24,39-40,45-46,53-54,67-68H,19-22,25-38H2,1-6H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)/t39-,40-,45-,46-,53+,54+/m1/s1.

What are the key properties of (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide has a molecular weight of 1215.41 g/mol, XLogP of 3.53, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-(4-fluorophenoxy)-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide is sourced from PubChem (CID 170342914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).