[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H43N3O7 — CID 24876870

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)C[C@@H]1CC=C(C)C
InChIInChI=1S/C26H43N3O7/c1-14(2)7-8-16-11-25(16,5)21-20(34-6)18(9-10-26(21)13-35-26)36-24(33)29-19(15(3)4)23(32)28-17(12-30)22(27)31/h7,15-21,30H,8-13H2,1-6H3,(H2,27,31)(H,28,32)(H,29,33)/t16-,17-,18+,19+,20+,21+,25-,26-/m0/s1
InChIKeyBPRDDFBCKMXACS-MOSJWUNASA-N
MW509.64 g/mol
LogP1.64
Rot. Bonds11

About [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 24876870) has the molecular formula C26H43N3O7 and a molecular weight of 509.64 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID24876870
Molecular FormulaC26H43N3O7
Molecular Weight509.64 g/mol
Exact Mass509.31
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)C[C@@H]1CC=C(C)C
InChIInChI=1S/C26H43N3O7/c1-14(2)7-8-16-11-25(16,5)21-20(34-6)18(9-10-26(21)13-35-26)36-24(33)29-19(15(3)4)23(32)28-17(12-30)22(27)31/h7,15-21,30H,8-13H2,1-6H3,(H2,27,31)(H,28,32)(H,29,33)/t16-,17-,18+,19+,20+,21+,25-,26-/m0/s1
InChIKeyBPRDDFBCKMXACS-MOSJWUNASA-N
XLogP1.64
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 24876870) is [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)C[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BPRDDFBCKMXACS-MOSJWUNASA-N. The full InChI is InChI=1S/C26H43N3O7/c1-14(2)7-8-16-11-25(16,5)21-20(34-6)18(9-10-26(21)13-35-26)36-24(33)29-19(15(3)4)23(32)28-17(12-30)22(27)31/h7,15-21,30H,8-13H2,1-6H3,(H2,27,31)(H,28,32)(H,29,33)/t16-,17-,18+,19+,20+,21+,25-,26-/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.64 g/mol, XLogP of 1.64, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24876870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).