2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid

C25H38N3O10P — CID 67579277

IUPAC2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid
SMILESCC(C(N)=O)(C(=O)O)C(CC(=O)O)(Cc1ccc(OP(=O)(O)O)cc1)C(CCCC1CCCCC1)NC(N)=O
InChIInChI=1S/C25H38N3O10P/c1-24(21(26)31,22(32)33)25(15-20(29)30,14-17-10-12-18(13-11-17)38-39(35,36)37)19(28-23(27)34)9-5-8-16-6-3-2-4-7-16/h10-13,16,19H,2-9,14-15H2,1H3,(H2,26,31)(H,29,30)(H,32,33)(H3,27,28,34)(H2,35,36,37)
InChIKeyWJHGUAJYAKSHFK-UHFFFAOYSA-N
MW571.56 g/mol
LogP2.53
Rot. Bonds15

About 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid

2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid (PubChem CID 67579277) has the molecular formula C25H38N3O10P and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid
PubChem CID67579277
Molecular FormulaC25H38N3O10P
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid
SMILESCC(C(N)=O)(C(=O)O)C(CC(=O)O)(Cc1ccc(OP(=O)(O)O)cc1)C(CCCC1CCCCC1)NC(N)=O
InChIInChI=1S/C25H38N3O10P/c1-24(21(26)31,22(32)33)25(15-20(29)30,14-17-10-12-18(13-11-17)38-39(35,36)37)19(28-23(27)34)9-5-8-16-6-3-2-4-7-16/h10-13,16,19H,2-9,14-15H2,1H3,(H2,26,31)(H,29,30)(H,32,33)(H3,27,28,34)(H2,35,36,37)
InChIKeyWJHGUAJYAKSHFK-UHFFFAOYSA-N
XLogP2.53
TPSA239.57 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 52.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid?
The IUPAC name of 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid (CID 67579277) is 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid.
What is the SMILES notation for 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid?
The canonical SMILES for 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid is CC(C(N)=O)(C(=O)O)C(CC(=O)O)(Cc1ccc(OP(=O)(O)O)cc1)C(CCCC1CCCCC1)NC(N)=O.
What is the InChIKey of 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid?
The InChIKey is WJHGUAJYAKSHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N3O10P/c1-24(21(26)31,22(32)33)25(15-20(29)30,14-17-10-12-18(13-11-17)38-39(35,36)37)19(28-23(27)34)9-5-8-16-6-3-2-4-7-16/h10-13,16,19H,2-9,14-15H2,1H3,(H2,26,31)(H,29,30)(H,32,33)(H3,27,28,34)(H2,35,36,37).
What are the key properties of 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid?
2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid has a molecular weight of 571.56 g/mol, XLogP of 2.53, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-3-[1-(carbamoylamino)-4-cyclohexylbutyl]-2-methyl-3-[(4-phosphonooxyphenyl)methyl]pentanedioic acid is sourced from PubChem (CID 67579277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).