[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate

C32H51NO10 — CID 165366075

IUPAC[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate
SMILESCOCCCOc1cc(C(OC(=O)OC)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
InChIInChI=1S/C32H51NO10/c1-19(2)22(17-24(33-30(35)43-32(5,6)7)26-18-23(20(3)4)29(34)41-26)28(42-31(36)39-10)21-12-13-25(38-9)27(16-21)40-15-11-14-37-8/h12-13,16,19-20,22-24,26,28H,11,14-15,17-18H2,1-10H3,(H,33,35)/t22-,23-,24-,26-,28?/m0/s1
InChIKeyRGQZJURHXYFOMW-NMFSXVMVSA-N
MW609.76 g/mol
LogP6.08
Rot. Bonds15

About [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate

[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate (PubChem CID 165366075) has the molecular formula C32H51NO10 and a molecular weight of 609.76 g/mol. Its IUPAC name is [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate.

Molecular Properties

Compound Name[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate
PubChem CID165366075
Molecular FormulaC32H51NO10
Molecular Weight609.76 g/mol
Exact Mass609.35
IUPAC Name[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate
SMILESCOCCCOc1cc(C(OC(=O)OC)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
InChIInChI=1S/C32H51NO10/c1-19(2)22(17-24(33-30(35)43-32(5,6)7)26-18-23(20(3)4)29(34)41-26)28(42-31(36)39-10)21-12-13-25(38-9)27(16-21)40-15-11-14-37-8/h12-13,16,19-20,22-24,26,28H,11,14-15,17-18H2,1-10H3,(H,33,35)/t22-,23-,24-,26-,28?/m0/s1
InChIKeyRGQZJURHXYFOMW-NMFSXVMVSA-N
XLogP6.08
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate
CID 59426826
tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 11649505
benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 59426847
tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate
CID 69176475
tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 67090189
tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
CID 53340873
tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
CID 53340747
lithium;tert-butyl N-[(1S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl (3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate;1-methoxy-2-(3-methoxypropoxy)benzene-4-ide
CID 157345976
(3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one
CID 163964783
N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide
CID 52919454
(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 52919455
3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane
CID 159589906

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate?
The IUPAC name of [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate (CID 165366075) is [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate.
What is the SMILES notation for [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate?
The canonical SMILES for [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate is COCCCOc1cc(C(OC(=O)OC)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.
What is the InChIKey of [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate?
The InChIKey is RGQZJURHXYFOMW-NMFSXVMVSA-N. The full InChI is InChI=1S/C32H51NO10/c1-19(2)22(17-24(33-30(35)43-32(5,6)7)26-18-23(20(3)4)29(34)41-26)28(42-31(36)39-10)21-12-13-25(38-9)27(16-21)40-15-11-14-37-8/h12-13,16,19-20,22-24,26,28H,11,14-15,17-18H2,1-10H3,(H,33,35)/t22-,23-,24-,26-,28?/m0/s1.
What are the key properties of [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate?
[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate has a molecular weight of 609.76 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate is sourced from PubChem (CID 165366075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).