methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate

C26H29N3O5 — CID 10885081

IUPACmethyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C[C@H](N)C(=O)Nc2c(C)ccn(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H29N3O5/c1-17-12-13-29(16-20-8-10-21(33-2)11-9-20)26(32)24(17)28-25(31)22(27)14-18-4-6-19(7-5-18)15-23(30)34-3/h4-13,22H,14-16,27H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyRKCMFSRRIJQBTO-QFIPXVFZSA-N
MW463.53 g/mol
LogP2.44
Rot. Bonds9

About methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate

methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate (PubChem CID 10885081) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate
PubChem CID10885081
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Namemethyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C[C@H](N)C(=O)Nc2c(C)ccn(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H29N3O5/c1-17-12-13-29(16-20-8-10-21(33-2)11-9-20)26(32)24(17)28-25(31)22(27)14-18-4-6-19(7-5-18)15-23(30)34-3/h4-13,22H,14-16,27H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyRKCMFSRRIJQBTO-QFIPXVFZSA-N
XLogP2.44
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate (CID 10885081) is methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate is COC(=O)Cc1ccc(C[C@H](N)C(=O)Nc2c(C)ccn(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate?
The InChIKey is RKCMFSRRIJQBTO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17-12-13-29(16-20-8-10-21(33-2)11-9-20)26(32)24(17)28-25(31)22(27)14-18-4-6-19(7-5-18)15-23(30)34-3/h4-13,22H,14-16,27H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate?
methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate has a molecular weight of 463.53 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate is sourced from PubChem (CID 10885081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).