methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate

C44H81N7O9 — CID 5273299

IUPACmethyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C
InChIInChI=1S/C44H81N7O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-36(53)50-44(8,9)43(59)51(10)28-37(54)46-33(26-29(2)3)40(56)49-38(31(6)7)41(57)47-32(24-25-35(45)52)39(55)48-34(27-30(4)5)42(58)60-11/h29-34,38H,12-28H2,1-11H3,(H2,45,52)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H,50,53)/t32-,33-,34-,38-/m0/s1
InChIKeyCXYSTFFKNFOKJX-QFOROZRWSA-N
MW852.17 g/mol
LogP4.17
Rot. Bonds32

About methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate (PubChem CID 5273299) has the molecular formula C44H81N7O9 and a molecular weight of 852.17 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
PubChem CID5273299
Molecular FormulaC44H81N7O9
Molecular Weight852.17 g/mol
Exact Mass851.61
IUPAC Namemethyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C
InChIInChI=1S/C44H81N7O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-36(53)50-44(8,9)43(59)51(10)28-37(54)46-33(26-29(2)3)40(56)49-38(31(6)7)41(57)47-32(24-25-35(45)52)39(55)48-34(27-30(4)5)42(58)60-11/h29-34,38H,12-28H2,1-11H3,(H2,45,52)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H,50,53)/t32-,33-,34-,38-/m0/s1
InChIKeyCXYSTFFKNFOKJX-QFOROZRWSA-N
XLogP4.17
TPSA235.20 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.17
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate (CID 5273299) is methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate is CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
The InChIKey is CXYSTFFKNFOKJX-QFOROZRWSA-N. The full InChI is InChI=1S/C44H81N7O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-36(53)50-44(8,9)43(59)51(10)28-37(54)46-33(26-29(2)3)40(56)49-38(31(6)7)41(57)47-32(24-25-35(45)52)39(55)48-34(27-30(4)5)42(58)60-11/h29-34,38H,12-28H2,1-11H3,(H2,45,52)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H,50,53)/t32-,33-,34-,38-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate has a molecular weight of 852.17 g/mol, XLogP of 4.17, 32 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 5273299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).