4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid

C41H66N3O8P — CID 67611849

IUPAC4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CC(=O)NC(C)C(=O)C(N)(CCCc1ccccc1)CCC(=O)O)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C41H66N3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31-43-37(35-24-26-36(27-25-35)52-53(49,50)51)32-38(45)44-33(2)40(48)41(42,30-28-39(46)47)29-20-23-34-21-17-16-18-22-34/h16-18,21-22,24-27,33,37,43H,3-15,19-20,23,28-32,42H2,1-2H3,(H,44,45)(H,46,47)(H2,49,50,51)
InChIKeySDAMXHAYZVPAFP-UHFFFAOYSA-N
MW759.97 g/mol
LogP8.32
Rot. Bonds31

About 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid

4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid (PubChem CID 67611849) has the molecular formula C41H66N3O8P and a molecular weight of 759.97 g/mol. Its IUPAC name is 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid.

Molecular Properties

Compound Name4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid
PubChem CID67611849
Molecular FormulaC41H66N3O8P
Molecular Weight759.97 g/mol
Exact Mass759.46
IUPAC Name4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CC(=O)NC(C)C(=O)C(N)(CCCc1ccccc1)CCC(=O)O)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C41H66N3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31-43-37(35-24-26-36(27-25-35)52-53(49,50)51)32-38(45)44-33(2)40(48)41(42,30-28-39(46)47)29-20-23-34-21-17-16-18-22-34/h16-18,21-22,24-27,33,37,43H,3-15,19-20,23,28-32,42H2,1-2H3,(H,44,45)(H,46,47)(H2,49,50,51)
InChIKeySDAMXHAYZVPAFP-UHFFFAOYSA-N
XLogP8.32
TPSA188.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.97
LogP ≤ 58.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid?
The IUPAC name of 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid (CID 67611849) is 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid.
What is the SMILES notation for 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid?
The canonical SMILES for 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid is CCCCCCCCCCCCCCCCNC(CC(=O)NC(C)C(=O)C(N)(CCCc1ccccc1)CCC(=O)O)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid?
The InChIKey is SDAMXHAYZVPAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31-43-37(35-24-26-36(27-25-35)52-53(49,50)51)32-38(45)44-33(2)40(48)41(42,30-28-39(46)47)29-20-23-34-21-17-16-18-22-34/h16-18,21-22,24-27,33,37,43H,3-15,19-20,23,28-32,42H2,1-2H3,(H,44,45)(H,46,47)(H2,49,50,51).
What are the key properties of 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid?
4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid has a molecular weight of 759.97 g/mol, XLogP of 8.32, 31 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[3-(hexadecylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxo-4-(3-phenylpropyl)heptanoic acid is sourced from PubChem (CID 67611849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).