methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate

C25H39N3O7 — CID 18036247

IUPACmethyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C25H39N3O7/c1-7-8-9-14-28(23(32)19(16-29)27-24(33)35-25(3,4)5)21(18-12-10-17(2)11-13-18)22(31)26-15-20(30)34-6/h10-13,19,21,29H,7-9,14-16H2,1-6H3,(H,26,31)(H,27,33)
InChIKeyKUZMGRLRNBDVHM-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.23
Rot. Bonds12

About methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18036247) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate
PubChem CID18036247
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Namemethyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C25H39N3O7/c1-7-8-9-14-28(23(32)19(16-29)27-24(33)35-25(3,4)5)21(18-12-10-17(2)11-13-18)22(31)26-15-20(30)34-6/h10-13,19,21,29H,7-9,14-16H2,1-6H3,(H,26,31)(H,27,33)
InChIKeyKUZMGRLRNBDVHM-UHFFFAOYSA-N
XLogP2.23
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907
methyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18048217
methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18014587
methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036862
tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037658
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212264
ethyl 3-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18035676
tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037376
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate
CID 18036367
methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18033112
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18045652
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18036247) is methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
The InChIKey is KUZMGRLRNBDVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-7-8-9-14-28(23(32)19(16-29)27-24(33)35-25(3,4)5)21(18-12-10-17(2)11-13-18)22(31)26-15-20(30)34-6/h10-13,19,21,29H,7-9,14-16H2,1-6H3,(H,26,31)(H,27,33).
What are the key properties of methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 493.60 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18036247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).