(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C53H63N9O12 — CID 170636924

IUPAC(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(C(=O)NCCOCCOCCOCCOCCOCCOc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O
InChIInChI=1S/C53H63N9O12/c1-52(2,3)16-15-43(50(66)67)61-49(65)37-11-14-45(57-32-37)74-40-10-6-8-36(30-40)48(64)56-18-19-68-20-21-69-22-23-70-24-25-71-26-27-72-28-29-73-51-58-33-39(34-59-51)42-13-12-41-46(63)53(4,5)62(47(41)60-42)35-38-9-7-17-55-44(38)31-54/h6-14,17,30,32-34,43H,15-16,18-29,35H2,1-5H3,(H,56,64)(H,61,65)(H,66,67)/t43-/m0/s1
InChIKeyPYWPTZMBCVKIFH-QLKFWGTOSA-N
MW1018.14 g/mol
LogP5.88
Rot. Bonds30

About (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 170636924) has the molecular formula C53H63N9O12 and a molecular weight of 1018.14 g/mol. Its IUPAC name is (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
PubChem CID170636924
Molecular FormulaC53H63N9O12
Molecular Weight1018.14 g/mol
Exact Mass1017.46
IUPAC Name(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(C(=O)NCCOCCOCCOCCOCCOCCOc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O
InChIInChI=1S/C53H63N9O12/c1-52(2,3)16-15-43(50(66)67)61-49(65)37-11-14-45(57-32-37)74-40-10-6-8-36(30-40)48(64)56-18-19-68-20-21-69-22-23-70-24-25-71-26-27-72-28-29-73-51-58-33-39(34-59-51)42-13-12-41-46(63)53(4,5)62(47(41)60-42)35-38-9-7-17-55-44(38)31-54/h6-14,17,30,32-34,43H,15-16,18-29,35H2,1-5H3,(H,56,64)(H,61,65)(H,66,67)/t43-/m0/s1
InChIKeyPYWPTZMBCVKIFH-QLKFWGTOSA-N
XLogP5.88
TPSA268.66 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.14
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 170636924) is (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(C(=O)NCCOCCOCCOCCOCCOCCOc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is PYWPTZMBCVKIFH-QLKFWGTOSA-N. The full InChI is InChI=1S/C53H63N9O12/c1-52(2,3)16-15-43(50(66)67)61-49(65)37-11-14-45(57-32-37)74-40-10-6-8-36(30-40)48(64)56-18-19-68-20-21-69-22-23-70-24-25-71-26-27-72-28-29-73-51-58-33-39(34-59-51)42-13-12-41-46(63)53(4,5)62(47(41)60-42)35-38-9-7-17-55-44(38)31-54/h6-14,17,30,32-34,43H,15-16,18-29,35H2,1-5H3,(H,56,64)(H,61,65)(H,66,67)/t43-/m0/s1.
What are the key properties of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?
(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 1018.14 g/mol, XLogP of 5.88, 30 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 170636924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).