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

C25H45N3O6 — CID 132542531

IUPACcis-(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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(C(=O)O)CCC[C@@H](C)C1
InChIInChI=1S/C25H45N3O6/c1-15(2)12-18(27-23(33)34-24(6,7)8)20(29)26-19(13-16(3)4)21(30)28-25(22(31)32)11-9-10-17(5)14-25/h15-19H,9-14H2,1-8H3,(H,26,29)(H,27,33)(H,28,30)(H,31,32)/t17-,18+,19+,25-/m1/s1
InChIKeyVWVNJACJHZBRKD-ANWNFGLHSA-N
MW483.65 g/mol
LogP3.61
Rot. Bonds10

About 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

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 (PubChem CID 132542531) has the molecular formula C25H45N3O6 and a molecular weight of 483.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID132542531
Molecular FormulaC25H45N3O6
Molecular Weight483.65 g/mol
Exact Mass483.33
IUPAC Namecis-(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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(C(=O)O)CCC[C@@H](C)C1
InChIInChI=1S/C25H45N3O6/c1-15(2)12-18(27-23(33)34-24(6,7)8)20(29)26-19(13-16(3)4)21(30)28-25(22(31)32)11-9-10-17(5)14-25/h15-19H,9-14H2,1-8H3,(H,26,29)(H,27,33)(H,28,30)(H,31,32)/t17-,18+,19+,25-/m1/s1
InChIKeyVWVNJACJHZBRKD-ANWNFGLHSA-N
XLogP3.61
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
methyl 1-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]cyclooctane-1-carboxylate
CID 100942054
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
1-[(3-amino-2-methylpropanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 62668574
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
1-[(2-amino-3,3-dimethylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 76897664
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)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate
CID 177452192
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 54291347
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(C(=O)O)CCC[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is VWVNJACJHZBRKD-ANWNFGLHSA-N. The full InChI is InChI=1S/C25H45N3O6/c1-15(2)12-18(27-23(33)34-24(6,7)8)20(29)26-19(13-16(3)4)21(30)28-25(22(31)32)11-9-10-17(5)14-25/h15-19H,9-14H2,1-8H3,(H,26,29)(H,27,33)(H,28,30)(H,31,32)/t17-,18+,19+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.65 g/mol, XLogP of 3.61, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132542531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).