3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid

C24H39N5O6 — CID 118313243

IUPAC3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid
SMILESCOC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@H](C)c2cc(CCCNC(=O)O)n(C3CCOCC3)n2)CN1
InChIInChI=1S/C24H39N5O6/c1-16(28(18-5-6-18)23(30)22-13-26-17(14-33-2)15-35-22)21-12-20(4-3-9-25-24(31)32)29(27-21)19-7-10-34-11-8-19/h12,16-19,22,25-26H,3-11,13-15H2,1-2H3,(H,31,32)/t16-,17+,22-/m1/s1
InChIKeyYWZUZIJVWCEEER-HYFFOGBASA-N
MW493.61 g/mol
LogP1.49
Rot. Bonds11

About 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid

3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid (PubChem CID 118313243) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid
PubChem CID118313243
Molecular FormulaC24H39N5O6
Molecular Weight493.61 g/mol
Exact Mass493.29
IUPAC Name3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid
SMILESCOC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@H](C)c2cc(CCCNC(=O)O)n(C3CCOCC3)n2)CN1
InChIInChI=1S/C24H39N5O6/c1-16(28(18-5-6-18)23(30)22-13-26-17(14-33-2)15-35-22)21-12-20(4-3-9-25-24(31)32)29(27-21)19-7-10-34-11-8-19/h12,16-19,22,25-26H,3-11,13-15H2,1-2H3,(H,31,32)/t16-,17+,22-/m1/s1
InChIKeyYWZUZIJVWCEEER-HYFFOGBASA-N
XLogP1.49
TPSA127.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid?
The IUPAC name of 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid (CID 118313243) is 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid.
What is the SMILES notation for 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid?
The canonical SMILES for 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid is COC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@H](C)c2cc(CCCNC(=O)O)n(C3CCOCC3)n2)CN1.
What is the InChIKey of 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid?
The InChIKey is YWZUZIJVWCEEER-HYFFOGBASA-N. The full InChI is InChI=1S/C24H39N5O6/c1-16(28(18-5-6-18)23(30)22-13-26-17(14-33-2)15-35-22)21-12-20(4-3-9-25-24(31)32)29(27-21)19-7-10-34-11-8-19/h12,16-19,22,25-26H,3-11,13-15H2,1-2H3,(H,31,32)/t16-,17+,22-/m1/s1.
What are the key properties of 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid?
3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid has a molecular weight of 493.61 g/mol, XLogP of 1.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propylcarbamic acid is sourced from PubChem (CID 118313243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).