1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate

C29H49N3O10 — CID 24813139

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H](N)C[C@H]1CC[C@](C(=O)OC)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H49N3O10/c1-26(2,3)41-24(36)31-18(16-19(30)22(34)38-7)12-15-29(31,23(35)39-8)21(33)20-17-40-28(13-10-9-11-14-28)32(20)25(37)42-27(4,5)6/h18-21,33H,9-17,30H2,1-8H3/t18-,19+,20+,21+,29-/m1/s1
InChIKeyOWYNVTYDBWYIOH-XMGFKFQZSA-N
MW599.72 g/mol
LogP2.85
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 24813139) has the molecular formula C29H49N3O10 and a molecular weight of 599.72 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID24813139
Molecular FormulaC29H49N3O10
Molecular Weight599.72 g/mol
Exact Mass599.34
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H](N)C[C@H]1CC[C@](C(=O)OC)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H49N3O10/c1-26(2,3)41-24(36)31-18(16-19(30)22(34)38-7)12-15-29(31,23(35)39-8)21(33)20-17-40-28(13-10-9-11-14-28)32(20)25(37)42-27(4,5)6/h18-21,33H,9-17,30H2,1-8H3/t18-,19+,20+,21+,29-/m1/s1
InChIKeyOWYNVTYDBWYIOH-XMGFKFQZSA-N
XLogP2.85
TPSA167.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813499
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate
CID 24813641
dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 52937398
methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937399
1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-1-bromo-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 101842442

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate (CID 24813139) is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H](N)C[C@H]1CC[C@](C(=O)OC)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is OWYNVTYDBWYIOH-XMGFKFQZSA-N. The full InChI is InChI=1S/C29H49N3O10/c1-26(2,3)41-24(36)31-18(16-19(30)22(34)38-7)12-15-29(31,23(35)39-8)21(33)20-17-40-28(13-10-9-11-14-28)32(20)25(37)42-27(4,5)6/h18-21,33H,9-17,30H2,1-8H3/t18-,19+,20+,21+,29-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 599.72 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).