methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate

C28H40N4O4 — CID 147403284

IUPACmethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C28H40N4O4/c1-20(32(22-14-15-22)26(33)24-13-8-9-18-36-24)23-19-25(28(2,3)21-11-6-5-7-12-21)31(30-23)17-10-16-29-27(34)35-4/h5-7,11-12,19-20,22,24H,8-10,13-18H2,1-4H3,(H,29,34)/t20-,24-/m1/s1
InChIKeyDPEGXIRWPKMZBB-HYBUGGRVSA-N
MW496.65 g/mol
LogP4.58
Rot. Bonds10

About methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate (PubChem CID 147403284) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate
PubChem CID147403284
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C28H40N4O4/c1-20(32(22-14-15-22)26(33)24-13-8-9-18-36-24)23-19-25(28(2,3)21-11-6-5-7-12-21)31(30-23)17-10-16-29-27(34)35-4/h5-7,11-12,19-20,22,24H,8-10,13-18H2,1-4H3,(H,29,34)/t20-,24-/m1/s1
InChIKeyDPEGXIRWPKMZBB-HYBUGGRVSA-N
XLogP4.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate (CID 147403284) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate is COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)cc1C(C)(C)c1ccccc1.
What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate?
The InChIKey is DPEGXIRWPKMZBB-HYBUGGRVSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-20(32(22-14-15-22)26(33)24-13-8-9-18-36-24)23-19-25(28(2,3)21-11-6-5-7-12-21)31(30-23)17-10-16-29-27(34)35-4/h5-7,11-12,19-20,22,24H,8-10,13-18H2,1-4H3,(H,29,34)/t20-,24-/m1/s1.
What are the key properties of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate?
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate has a molecular weight of 496.65 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-phenylpropan-2-yl)pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 147403284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).