methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate

C26H43N3O5 — CID 22216511

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate
SMILESCCC(C)[C@H](NC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C26H43N3O5/c1-7-15(4)21(23(31)27-16(5)24(32)34-6)28-22(30)20(14(2)3)29-25(33)26-11-17-8-18(12-26)10-19(9-17)13-26/h14-21H,7-13H2,1-6H3,(H,27,31)(H,28,30)(H,29,33)/t15?,16-,17?,18?,19?,20-,21-,26?/m0/s1
InChIKeyOHBNGNLYHLXOME-KEPKJSAESA-N
MW477.65 g/mol
LogP2.55
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate (PubChem CID 22216511) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate
PubChem CID22216511
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate
SMILESCCC(C)[C@H](NC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C26H43N3O5/c1-7-15(4)21(23(31)27-16(5)24(32)34-6)28-22(30)20(14(2)3)29-25(33)26-11-17-8-18(12-26)10-19(9-17)13-26/h14-21H,7-13H2,1-6H3,(H,27,31)(H,28,30)(H,29,33)/t15?,16-,17?,18?,19?,20-,21-,26?/m0/s1
InChIKeyOHBNGNLYHLXOME-KEPKJSAESA-N
XLogP2.55
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate 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

N-{1-(1-adamantyl)-2-[(2-methoxyethyl)amino]-2-oxoethyl}cyclohexanecarboxamide
CID 2960871
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alanine
CID 2882015
Methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate
CID 2944994
2-[(1-Adamantylacetyl)amino]propanoic acid
CID 2770857
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
N-[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 6603536
Ethyl 2-(adamantane-1-carbonylamino)acetate
CID 4120007
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
N-(1-(1-adamantyl)-2-{[2-(4-morpholinyl)ethyl]amino}-2-oxoethyl)cyclohexanecarboxamide
CID 2961023
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
ethyl N-[(4-ethylcyclohexyl)carbonyl]valylalaninate
CID 3236211
2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-methoxycarbonyl-ethyldisulfanyl}-propionic acid
CID 44386854

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate (CID 22216511) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate is CCC(C)[C@H](NC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate?
The InChIKey is OHBNGNLYHLXOME-KEPKJSAESA-N. The full InChI is InChI=1S/C26H43N3O5/c1-7-15(4)21(23(31)27-16(5)24(32)34-6)28-22(30)20(14(2)3)29-25(33)26-11-17-8-18(12-26)10-19(9-17)13-26/h14-21H,7-13H2,1-6H3,(H,27,31)(H,28,30)(H,29,33)/t15?,16-,17?,18?,19?,20-,21-,26?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate has a molecular weight of 477.65 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 22216511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).