methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C28H40N2O4 — CID 92654575

IUPACmethyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C)C(C)C
InChIInChI=1S/C28H40N2O4/c1-16(2)23(26(32)30-24(17(3)4)27(33)34-5)29-25(31)21-6-8-22(9-7-21)28-13-18-10-19(14-28)12-20(11-18)15-28/h6-9,16-20,23-24H,10-15H2,1-5H3,(H,29,31)(H,30,32)/t18?,19?,20?,23-,24+,28?/m1/s1
InChIKeyQRCBASYXIDGHMW-IFAPSTIQSA-N
MW468.64 g/mol
LogP4.22
Rot. Bonds8

About methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 92654575) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID92654575
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Namemethyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C)C(C)C
InChIInChI=1S/C28H40N2O4/c1-16(2)23(26(32)30-24(17(3)4)27(33)34-5)29-25(31)21-6-8-22(9-7-21)28-13-18-10-19(14-28)12-20(11-18)15-28/h6-9,16-20,23-24H,10-15H2,1-5H3,(H,29,31)(H,30,32)/t18?,19?,20?,23-,24+,28?/m1/s1
InChIKeyQRCBASYXIDGHMW-IFAPSTIQSA-N
XLogP4.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 46505966
ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 46505965
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
CID 6620649
4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide
CID 92654587
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 7800864
4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15994700
4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654595
methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
CID 22422562
methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
CID 92654644
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
CID 92654645

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 92654575) is methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is QRCBASYXIDGHMW-IFAPSTIQSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-16(2)23(26(32)30-24(17(3)4)27(33)34-5)29-25(31)21-6-8-22(9-7-21)28-13-18-10-19(14-28)12-20(11-18)15-28/h6-9,16-20,23-24H,10-15H2,1-5H3,(H,29,31)(H,30,32)/t18?,19?,20?,23-,24+,28?/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 468.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 92654575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).