(2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid

C23H33FN4O7 — CID 118306596

IUPAC(2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CN(C(=O)O)C[C@@H](CF)O2)C2CC2)cc(OC)n1
InChIInChI=1S/C23H33FN4O7/c1-14(15-9-16(26-20(10-15)33-2)5-4-8-25-22(30)34-3)28(17-6-7-17)21(29)19-13-27(23(31)32)12-18(11-24)35-19/h9-10,14,17-19H,4-8,11-13H2,1-3H3,(H,25,30)(H,31,32)/t14-,18-,19-/m1/s1
InChIKeyGAZSMNPBHALARK-NIKGAXFTSA-N
MW496.54 g/mol
LogP2.15
Rot. Bonds10

About (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid

(2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid (PubChem CID 118306596) has the molecular formula C23H33FN4O7 and a molecular weight of 496.54 g/mol. Its IUPAC name is (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid
PubChem CID118306596
Molecular FormulaC23H33FN4O7
Molecular Weight496.54 g/mol
Exact Mass496.23
IUPAC Name(2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CN(C(=O)O)C[C@@H](CF)O2)C2CC2)cc(OC)n1
InChIInChI=1S/C23H33FN4O7/c1-14(15-9-16(26-20(10-15)33-2)5-4-8-25-22(30)34-3)28(17-6-7-17)21(29)19-13-27(23(31)32)12-18(11-24)35-19/h9-10,14,17-19H,4-8,11-13H2,1-3H3,(H,25,30)(H,31,32)/t14-,18-,19-/m1/s1
InChIKeyGAZSMNPBHALARK-NIKGAXFTSA-N
XLogP2.15
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid with MolForge

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Related Compounds

methyl N-[3-[4-[(1S)-1-[cyclopropyl-[(2R,6S)-6-[(dimethylamino)methyl]morpholine-2-carbonyl]amino]ethyl]-6-methoxy-2-pyridinyl]propyl]carbamate
CID 118313256
(2R,6R)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-[3-(methoxyamino)propyl]-4-pyridinyl]ethyl]-6-(methylaminomethyl)morpholine-2-carboxamide
CID 90065137
(2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide
CID 118313868
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-6-methoxypyrimidin-2-yl]propyl]carbamate
CID 118313239
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
CID 152885979
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-2-propan-2-ylimidazol-1-yl]propyl]carbamate
CID 118313203
methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate
CID 160884849
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate
CID 118313885
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(trifluoromethyl)morpholine-2-carbonyl]amino]ethyl]-2-phenylimidazol-1-yl]propyl]carbamate
CID 118313172
methyl N-[3-[6-cyclopropyl-3-[(1R)-1-[cyclopropyl-[(2R,6S)-6-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]indazol-1-yl]propyl]carbamate
CID 73437906
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate
CID 118313884
methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(3-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate
CID 162265587

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid?
The IUPAC name of (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid (CID 118306596) is (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid?
The canonical SMILES for (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CN(C(=O)O)C[C@@H](CF)O2)C2CC2)cc(OC)n1.
What is the InChIKey of (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid?
The InChIKey is GAZSMNPBHALARK-NIKGAXFTSA-N. The full InChI is InChI=1S/C23H33FN4O7/c1-14(15-9-16(26-20(10-15)33-2)5-4-8-25-22(30)34-3)28(17-6-7-17)21(29)19-13-27(23(31)32)12-18(11-24)35-19/h9-10,14,17-19H,4-8,11-13H2,1-3H3,(H,25,30)(H,31,32)/t14-,18-,19-/m1/s1.
What are the key properties of (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid?
(2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid has a molecular weight of 496.54 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[cyclopropyl-[(1R)-1-[2-methoxy-6-[3-(methoxycarbonylamino)propyl]-4-pyridinyl]ethyl]carbamoyl]-6-(fluoromethyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 118306596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).