(2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide

C22H39N3O5 — CID 89291306

IUPAC(2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide
SMILESCO[C@@H]1[C@H](NC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C22H39N3O5/c1-13(2)8-7-10-21(5,28)18-17(29-6)15(9-11-22(18)12-30-22)24-20(27)25-16(14(3)4)19(23)26/h8,14-18,28H,7,9-12H2,1-6H3,(H2,23,26)(H2,24,25,27)/t15-,16-,17-,18-,21+,22+/m1/s1
InChIKeyKLLHAHRVUFHOIB-YMDUPTGGSA-N
MW425.57 g/mol
LogP1.86
Rot. Bonds9

About (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide

(2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide (PubChem CID 89291306) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide
PubChem CID89291306
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Name(2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide
SMILESCO[C@@H]1[C@H](NC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C22H39N3O5/c1-13(2)8-7-10-21(5,28)18-17(29-6)15(9-11-22(18)12-30-22)24-20(27)25-16(14(3)4)19(23)26/h8,14-18,28H,7,9-12H2,1-6H3,(H2,23,26)(H2,24,25,27)/t15-,16-,17-,18-,21+,22+/m1/s1
InChIKeyKLLHAHRVUFHOIB-YMDUPTGGSA-N
XLogP1.86
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide?
The IUPAC name of (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide (CID 89291306) is (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide is CO[C@@H]1[C@H](NC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@](C)(O)CCC=C(C)C.
What is the InChIKey of (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide?
The InChIKey is KLLHAHRVUFHOIB-YMDUPTGGSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-13(2)8-7-10-21(5,28)18-17(29-6)15(9-11-22(18)12-30-22)24-20(27)25-16(14(3)4)19(23)26/h8,14-18,28H,7,9-12H2,1-6H3,(H2,23,26)(H2,24,25,27)/t15-,16-,17-,18-,21+,22+/m1/s1.
What are the key properties of (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide?
(2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide has a molecular weight of 425.57 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,4R,5S,6R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 89291306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).