2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate

C44H58N6O7 — CID 46879255

IUPAC2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN)cc1
InChIInChI=1S/C44H58N6O7/c1-2-3-4-5-6-7-8-9-13-25-56-37-22-18-34(19-23-37)41(52)48-39(29-35-30-46-31-47-35)43(54)49-38(27-33-16-20-36(51)21-17-33)42(53)50-40(44(55)57-26-24-45)28-32-14-11-10-12-15-32/h10-12,14-23,30-31,38-40,51H,2-9,13,24-29,45H2,1H3,(H,46,47)(H,48,52)(H,49,54)(H,50,53)/t38-,39-,40-/m0/s1
InChIKeySZWRQADACHAHMX-MXVPUGLGSA-N
MW782.98 g/mol
LogP5.32
Rot. Bonds26

About 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate

2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 46879255) has the molecular formula C44H58N6O7 and a molecular weight of 782.98 g/mol. Its IUPAC name is 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID46879255
Molecular FormulaC44H58N6O7
Molecular Weight782.98 g/mol
Exact Mass782.44
IUPAC Name2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN)cc1
InChIInChI=1S/C44H58N6O7/c1-2-3-4-5-6-7-8-9-13-25-56-37-22-18-34(19-23-37)41(52)48-39(29-35-30-46-31-47-35)43(54)49-38(27-33-16-20-36(51)21-17-33)42(53)50-40(44(55)57-26-24-45)28-32-14-11-10-12-15-32/h10-12,14-23,30-31,38-40,51H,2-9,13,24-29,45H2,1H3,(H,46,47)(H,48,52)(H,49,54)(H,50,53)/t38-,39-,40-/m0/s1
InChIKeySZWRQADACHAHMX-MXVPUGLGSA-N
XLogP5.32
TPSA197.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.98
LogP ≤ 55.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate (CID 46879255) is 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate is CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN)cc1.
What is the InChIKey of 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is SZWRQADACHAHMX-MXVPUGLGSA-N. The full InChI is InChI=1S/C44H58N6O7/c1-2-3-4-5-6-7-8-9-13-25-56-37-22-18-34(19-23-37)41(52)48-39(29-35-30-46-31-47-35)43(54)49-38(27-33-16-20-36(51)21-17-33)42(53)50-40(44(55)57-26-24-45)28-32-14-11-10-12-15-32/h10-12,14-23,30-31,38-40,51H,2-9,13,24-29,45H2,1H3,(H,46,47)(H,48,52)(H,49,54)(H,50,53)/t38-,39-,40-/m0/s1.
What are the key properties of 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 782.98 g/mol, XLogP of 5.32, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46879255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).