[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate

C27H40N4O9 — CID 178172516

IUPAC[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C27H40N4O9/c1-18(2)22(29-25(35)40-27(3,4)5)24(34)37-16-21(32)31-14-9-11-20(31)23(33)38-17-39-26(36)30(6)15-12-19-10-7-8-13-28-19/h7-8,10,13,18,20,22H,9,11-12,14-17H2,1-6H3,(H,29,35)/t20-,22+/m1/s1
InChIKeySYAKSDOPIDIBIR-IRLDBZIGSA-N
MW564.64 g/mol
LogP2.28
Rot. Bonds11

About [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate

[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate (PubChem CID 178172516) has the molecular formula C27H40N4O9 and a molecular weight of 564.64 g/mol. Its IUPAC name is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate
PubChem CID178172516
Molecular FormulaC27H40N4O9
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C27H40N4O9/c1-18(2)22(29-25(35)40-27(3,4)5)24(34)37-16-21(32)31-14-9-11-20(31)23(33)38-17-39-26(36)30(6)15-12-19-10-7-8-13-28-19/h7-8,10,13,18,20,22H,9,11-12,14-17H2,1-6H3,(H,29,35)/t20-,22+/m1/s1
InChIKeySYAKSDOPIDIBIR-IRLDBZIGSA-N
XLogP2.28
TPSA153.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate (CID 178172516) is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)N(C)CCc1ccccn1.
What is the InChIKey of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate?
The InChIKey is SYAKSDOPIDIBIR-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H40N4O9/c1-18(2)22(29-25(35)40-27(3,4)5)24(34)37-16-21(32)31-14-9-11-20(31)23(33)38-17-39-26(36)30(6)15-12-19-10-7-8-13-28-19/h7-8,10,13,18,20,22H,9,11-12,14-17H2,1-6H3,(H,29,35)/t20-,22+/m1/s1.
What are the key properties of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate?
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 178172516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).