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

C22H37N5O4 — CID 118313181

IUPACmethyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1C(C)(C)C
InChIInChI=1S/C22H37N5O4/c1-15(26(16-8-9-16)20(28)19-14-23-11-12-31-19)18-13-17(27(25-18)22(2,3)4)7-6-10-24-21(29)30-5/h13,15-16,19,23H,6-12,14H2,1-5H3,(H,24,29)/t15-,19-/m1/s1
InChIKeyMUCBHAOFWOQFOB-DNVCBOLYSA-N
MW435.57 g/mol
LogP1.97
Rot. Bonds8

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

methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate (PubChem CID 118313181) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate
PubChem CID118313181
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC Namemethyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1C(C)(C)C
InChIInChI=1S/C22H37N5O4/c1-15(26(16-8-9-16)20(28)19-14-23-11-12-31-19)18-13-17(27(25-18)22(2,3)4)7-6-10-24-21(29)30-5/h13,15-16,19,23H,6-12,14H2,1-5H3,(H,24,29)/t15-,19-/m1/s1
InChIKeyMUCBHAOFWOQFOB-DNVCBOLYSA-N
XLogP1.97
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate (CID 118313181) is methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nn1C(C)(C)C.
What is the InChIKey of methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?
The InChIKey is MUCBHAOFWOQFOB-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H37N5O4/c1-15(26(16-8-9-16)20(28)19-14-23-11-12-31-19)18-13-17(27(25-18)22(2,3)4)7-6-10-24-21(29)30-5/h13,15-16,19,23H,6-12,14H2,1-5H3,(H,24,29)/t15-,19-/m1/s1.
What are the key properties of methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[1-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).