methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate

C22H39N3O6 — CID 10670824

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC1(NC(=O)OC(C)(C)C)CCC1)C(C)C)C(C)C
InChIInChI=1S/C22H39N3O6/c1-13(2)16(18(27)24-17(14(3)4)19(28)30-8)23-15(26)12-22(10-9-11-22)25-20(29)31-21(5,6)7/h13-14,16-17H,9-12H2,1-8H3,(H,23,26)(H,24,27)(H,25,29)/t16-,17-/m0/s1
InChIKeyWDUOPICJWRXQLL-IRXDYDNUSA-N
MW441.57 g/mol
LogP2.28
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate (PubChem CID 10670824) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate
PubChem CID10670824
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC1(NC(=O)OC(C)(C)C)CCC1)C(C)C)C(C)C
InChIInChI=1S/C22H39N3O6/c1-13(2)16(18(27)24-17(14(3)4)19(28)30-8)23-15(26)12-22(10-9-11-22)25-20(29)31-21(5,6)7/h13-14,16-17H,9-12H2,1-8H3,(H,23,26)(H,24,27)(H,25,29)/t16-,17-/m0/s1
InChIKeyWDUOPICJWRXQLL-IRXDYDNUSA-N
XLogP2.28
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate 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 (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
CID 132540772
tert-butyl N-[1-[2-(tert-butylamino)-2-oxoethyl]cyclobutyl]carbamate
CID 71982667
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[1-(2-oxobut-3-enyl)cyclopentyl]carbamate
CID 165465025
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]butanoic acid
CID 146204300
2-[1-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclobutyl]acetic acid
CID 79846205
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
tert-butyl N-[1-(3-aminobutyl)cyclohexyl]carbamate
CID 115071728

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate (CID 10670824) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC1(NC(=O)OC(C)(C)C)CCC1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate?
The InChIKey is WDUOPICJWRXQLL-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-13(2)16(18(27)24-17(14(3)4)19(28)30-8)23-15(26)12-22(10-9-11-22)25-20(29)31-21(5,6)7/h13-14,16-17H,9-12H2,1-8H3,(H,23,26)(H,24,27)(H,25,29)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate has a molecular weight of 441.57 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]acetyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 10670824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).