(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C45H54N4O8 — CID 135147273

IUPAC(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCN(c1cc(-c2ccc(COCCOc3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C45H54N4O8/c1-7-48(35-14-16-55-17-15-35)40-22-34(21-37(30(40)6)42(50)46-24-39-28(4)20-29(5)47-43(39)51)32-10-8-31(9-11-32)26-56-18-19-57-36-13-12-33-25-49(44(52)38(33)23-36)41(27(2)3)45(53)54/h8-13,20-23,27,35,41H,7,14-19,24-26H2,1-6H3,(H,46,50)(H,47,51)(H,53,54)/t41-/m0/s1
InChIKeyVULIUZGKXXEESC-RWYGWLOXSA-N
MW778.95 g/mol
LogP6.56
Rot. Bonds16

About (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 135147273) has the molecular formula C45H54N4O8 and a molecular weight of 778.95 g/mol. Its IUPAC name is (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID135147273
Molecular FormulaC45H54N4O8
Molecular Weight778.95 g/mol
Exact Mass778.39
IUPAC Name(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCN(c1cc(-c2ccc(COCCOc3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C45H54N4O8/c1-7-48(35-14-16-55-17-15-35)40-22-34(21-37(30(40)6)42(50)46-24-39-28(4)20-29(5)47-43(39)51)32-10-8-31(9-11-32)26-56-18-19-57-36-13-12-33-25-49(44(52)38(33)23-36)41(27(2)3)45(53)54/h8-13,20-23,27,35,41H,7,14-19,24-26H2,1-6H3,(H,46,50)(H,47,51)(H,53,54)/t41-/m0/s1
InChIKeyVULIUZGKXXEESC-RWYGWLOXSA-N
XLogP6.56
TPSA150.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 135147273) is (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CCN(c1cc(-c2ccc(COCCOc3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is VULIUZGKXXEESC-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H54N4O8/c1-7-48(35-14-16-55-17-15-35)40-22-34(21-37(30(40)6)42(50)46-24-39-28(4)20-29(5)47-43(39)51)32-10-8-31(9-11-32)26-56-18-19-57-36-13-12-33-25-49(44(52)38(33)23-36)41(27(2)3)45(53)54/h8-13,20-23,27,35,41H,7,14-19,24-26H2,1-6H3,(H,46,50)(H,47,51)(H,53,54)/t41-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 778.95 g/mol, XLogP of 6.56, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 135147273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).