2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid

C25H38N3O10P — CID 67579278

IUPAC2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid
SMILESCC(C(N)=O)(C(=O)O)C(CCCCC1CCCCC1)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C25H38N3O10P/c1-25(22(26)31,23(32)33)20(10-6-5-9-17-7-3-2-4-8-17)27-24(34)28(16-21(29)30)15-18-11-13-19(14-12-18)38-39(35,36)37/h11-14,17,20H,2-10,15-16H2,1H3,(H2,26,31)(H,27,34)(H,29,30)(H,32,33)(H2,35,36,37)
InChIKeyMMOJJMMJLZFYDZ-UHFFFAOYSA-N
MW571.56 g/mol
LogP2.84
Rot. Bonds15

About 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid

2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid (PubChem CID 67579278) has the molecular formula C25H38N3O10P and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid.

Molecular Properties

Compound Name2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid
PubChem CID67579278
Molecular FormulaC25H38N3O10P
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid
SMILESCC(C(N)=O)(C(=O)O)C(CCCCC1CCCCC1)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C25H38N3O10P/c1-25(22(26)31,23(32)33)20(10-6-5-9-17-7-3-2-4-8-17)27-24(34)28(16-21(29)30)15-18-11-13-19(14-12-18)38-39(35,36)37/h11-14,17,20H,2-10,15-16H2,1H3,(H2,26,31)(H,27,34)(H,29,30)(H,32,33)(H2,35,36,37)
InChIKeyMMOJJMMJLZFYDZ-UHFFFAOYSA-N
XLogP2.84
TPSA216.79 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid?
The IUPAC name of 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid (CID 67579278) is 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid.
What is the SMILES notation for 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid?
The canonical SMILES for 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid is CC(C(N)=O)(C(=O)O)C(CCCCC1CCCCC1)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid?
The InChIKey is MMOJJMMJLZFYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N3O10P/c1-25(22(26)31,23(32)33)20(10-6-5-9-17-7-3-2-4-8-17)27-24(34)28(16-21(29)30)15-18-11-13-19(14-12-18)38-39(35,36)37/h11-14,17,20H,2-10,15-16H2,1H3,(H2,26,31)(H,27,34)(H,29,30)(H,32,33)(H2,35,36,37).
What are the key properties of 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid?
2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid has a molecular weight of 571.56 g/mol, XLogP of 2.84, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-3-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-7-cyclohexyl-2-methylheptanoic acid is sourced from PubChem (CID 67579278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).