methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate

C24H43N3O6 — CID 100942054

IUPACmethyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCCCCCC1
InChIInChI=1S/C24H43N3O6/c1-16(2)15-18(26-19(28)17(3)25-22(31)33-23(4,5)6)20(29)27-24(21(30)32-7)13-11-9-8-10-12-14-24/h16-18H,8-15H2,1-7H3,(H,25,31)(H,26,28)(H,27,29)/t17-,18-/m0/s1
InChIKeyVIUAWEGLFJCRJT-ROUUACIJSA-N
MW469.62 g/mol
LogP3.20
Rot. Bonds8

About methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate

methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate (PubChem CID 100942054) has the molecular formula C24H43N3O6 and a molecular weight of 469.62 g/mol. Its IUPAC name is methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate
PubChem CID100942054
Molecular FormulaC24H43N3O6
Molecular Weight469.62 g/mol
Exact Mass469.32
IUPAC Namemethyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCCCCCC1
InChIInChI=1S/C24H43N3O6/c1-16(2)15-18(26-19(28)17(3)25-22(31)33-23(4,5)6)20(29)27-24(21(30)32-7)13-11-9-8-10-12-14-24/h16-18H,8-15H2,1-7H3,(H,25,31)(H,26,28)(H,27,29)/t17-,18-/m0/s1
InChIKeyVIUAWEGLFJCRJT-ROUUACIJSA-N
XLogP3.20
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate with MolForge

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Related Compounds

methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate
CID 132542532
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
cis-(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylic acid
CID 132542531
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
dimethyl (1S,2S,5R,6S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 11384785
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
methyl (2S)-5,5,5-trichloro-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 129252756

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate (CID 100942054) is methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate is COC(=O)C1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCCCCCC1.
What is the InChIKey of methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate?
The InChIKey is VIUAWEGLFJCRJT-ROUUACIJSA-N. The full InChI is InChI=1S/C24H43N3O6/c1-16(2)15-18(26-19(28)17(3)25-22(31)33-23(4,5)6)20(29)27-24(21(30)32-7)13-11-9-8-10-12-14-24/h16-18H,8-15H2,1-7H3,(H,25,31)(H,26,28)(H,27,29)/t17-,18-/m0/s1.
What are the key properties of methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate?
methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate is sourced from PubChem (CID 100942054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).