(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

C30H46NO7P — CID 46781658

IUPAC(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(CCCCP(=O)(CC(=O)N2C[C@H](C3CCCCC3)C[C@H]2C(=O)O)OC(OC(=O)CC)C(C)C)c([2H])c1[2H]
InChIInChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1/i5D,7D,8D,13D,14D
InChIKeyBIDNLKIUORFRQP-KEVQMJSKSA-N
MW568.70 g/mol
LogP6.12
Rot. Bonds14

About (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 46781658) has the molecular formula C30H46NO7P and a molecular weight of 568.70 g/mol. Its IUPAC name is (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID46781658
Molecular FormulaC30H46NO7P
Molecular Weight568.70 g/mol
Exact Mass568.33
IUPAC Name(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(CCCCP(=O)(CC(=O)N2C[C@H](C3CCCCC3)C[C@H]2C(=O)O)OC(OC(=O)CC)C(C)C)c([2H])c1[2H]
InChIInChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1/i5D,7D,8D,13D,14D
InChIKeyBIDNLKIUORFRQP-KEVQMJSKSA-N
XLogP6.12
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid (CID 46781658) is (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is [2H]c1c([2H])c([2H])c(CCCCP(=O)(CC(=O)N2C[C@H](C3CCCCC3)C[C@H]2C(=O)O)OC(OC(=O)CC)C(C)C)c([2H])c1[2H].
What is the InChIKey of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BIDNLKIUORFRQP-KEVQMJSKSA-N. The full InChI is InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1/i5D,7D,8D,13D,14D.
What are the key properties of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 568.70 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46781658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).