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(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid

C29H40N2O7S — CID 155045984

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(OCc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H40N2O7S/c1-21-17-27(30(39(3,34)35)18-22-9-11-24(36-2)12-10-22)28(31(21)29(32)33)20-38-26-15-13-25(14-16-26)37-19-23-7-5-4-6-8-23/h4-12,21,25-28H,13-20H2,1-3H3,(H,32,33)/t21-,25?,26?,27+,28+/m1/s1
InChIKeyJCNSHTUHGOOZGA-BFADQXJKSA-N
MW560.71 g/mol
LogP4.51
Rot. Bonds11

About (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid

(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 155045984) has the molecular formula C29H40N2O7S and a molecular weight of 560.71 g/mol. Its IUPAC name is (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID155045984
Molecular FormulaC29H40N2O7S
Molecular Weight560.71 g/mol
Exact Mass560.26
IUPAC Name(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(OCc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H40N2O7S/c1-21-17-27(30(39(3,34)35)18-22-9-11-24(36-2)12-10-22)28(31(21)29(32)33)20-38-26-15-13-25(14-16-26)37-19-23-7-5-4-6-8-23/h4-12,21,25-28H,13-20H2,1-3H3,(H,32,33)/t21-,25?,26?,27+,28+/m1/s1
InChIKeyJCNSHTUHGOOZGA-BFADQXJKSA-N
XLogP4.51
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 155045984) is (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid is COc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(OCc3ccccc3)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JCNSHTUHGOOZGA-BFADQXJKSA-N. The full InChI is InChI=1S/C29H40N2O7S/c1-21-17-27(30(39(3,34)35)18-22-9-11-24(36-2)12-10-22)28(31(21)29(32)33)20-38-26-15-13-25(14-16-26)37-19-23-7-5-4-6-8-23/h4-12,21,25-28H,13-20H2,1-3H3,(H,32,33)/t21-,25?,26?,27+,28+/m1/s1.
What are the key properties of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 560.71 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155045984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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