methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate

C22H36N4O6 — CID 52942750

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C1=CCCCC1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C22H36N4O6/c1-14(24-16(3)27)19(28)26-18(21(30)25-15(2)22(31)32-4)12-8-9-13-23-20(29)17-10-6-5-7-11-17/h10,14-15,18H,5-9,11-13H2,1-4H3,(H,23,29)(H,24,27)(H,25,30)(H,26,28)/t14-,15-,18-/m0/s1
InChIKeyRFJBUFZQHIPMKN-MPGHIAIKSA-N
MW452.55 g/mol
LogP0.46
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate (PubChem CID 52942750) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate
PubChem CID52942750
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C1=CCCCC1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C22H36N4O6/c1-14(24-16(3)27)19(28)26-18(21(30)25-15(2)22(31)32-4)12-8-9-13-23-20(29)17-10-6-5-7-11-17/h10,14-15,18H,5-9,11-13H2,1-4H3,(H,23,29)(H,24,27)(H,25,30)(H,26,28)/t14-,15-,18-/m0/s1
InChIKeyRFJBUFZQHIPMKN-MPGHIAIKSA-N
XLogP0.46
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate (CID 52942750) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C1=CCCCC1)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate?
The InChIKey is RFJBUFZQHIPMKN-MPGHIAIKSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-14(24-16(3)27)19(28)26-18(21(30)25-15(2)22(31)32-4)12-8-9-13-23-20(29)17-10-6-5-7-11-17/h10,14-15,18H,5-9,11-13H2,1-4H3,(H,23,29)(H,24,27)(H,25,30)(H,26,28)/t14-,15-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate has a molecular weight of 452.55 g/mol, XLogP of 0.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(cyclohexene-1-carbonylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 52942750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).