methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate

C23H39N5O5 — CID 118313241

IUPACmethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate
SMILESCOC[C@@H]1CNC[C@H](C(=O)N(C2CC2)[C@H](C)c2cc(CCCNC(=O)OC)n(C(C)C)n2)O1
InChIInChI=1S/C23H39N5O5/c1-15(2)28-18(7-6-10-25-23(30)32-5)11-20(26-28)16(3)27(17-8-9-17)22(29)21-13-24-12-19(33-21)14-31-4/h11,15-17,19,21,24H,6-10,12-14H2,1-5H3,(H,25,30)/t16-,19+,21-/m1/s1
InChIKeyALOKCGAYNFLOTJ-LKUPVBHCSA-N
MW465.60 g/mol
LogP1.81
Rot. Bonds11

About methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate (PubChem CID 118313241) has the molecular formula C23H39N5O5 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate
PubChem CID118313241
Molecular FormulaC23H39N5O5
Molecular Weight465.60 g/mol
Exact Mass465.30
IUPAC Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate
SMILESCOC[C@@H]1CNC[C@H](C(=O)N(C2CC2)[C@H](C)c2cc(CCCNC(=O)OC)n(C(C)C)n2)O1
InChIInChI=1S/C23H39N5O5/c1-15(2)28-18(7-6-10-25-23(30)32-5)11-20(26-28)16(3)27(17-8-9-17)22(29)21-13-24-12-19(33-21)14-31-4/h11,15-17,19,21,24H,6-10,12-14H2,1-5H3,(H,25,30)/t16-,19+,21-/m1/s1
InChIKeyALOKCGAYNFLOTJ-LKUPVBHCSA-N
XLogP1.81
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate (CID 118313241) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate is COC[C@@H]1CNC[C@H](C(=O)N(C2CC2)[C@H](C)c2cc(CCCNC(=O)OC)n(C(C)C)n2)O1.
What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
The InChIKey is ALOKCGAYNFLOTJ-LKUPVBHCSA-N. The full InChI is InChI=1S/C23H39N5O5/c1-15(2)28-18(7-6-10-25-23(30)32-5)11-20(26-28)16(3)27(17-8-9-17)22(29)21-13-24-12-19(33-21)14-31-4/h11,15-17,19,21,24H,6-10,12-14H2,1-5H3,(H,25,30)/t16-,19+,21-/m1/s1.
What are the key properties of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate has a molecular weight of 465.60 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-1-propan-2-ylpyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).