(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

C25H39NO6 — CID 52919455

IUPAC(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C(=O)[C@@H](C[C@H](N)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
InChIInChI=1S/C25H39NO6/c1-15(2)18(13-20(26)22-14-19(16(3)4)25(28)32-22)24(27)17-8-9-21(30-6)23(12-17)31-11-7-10-29-5/h8-9,12,15-16,18-20,22H,7,10-11,13-14,26H2,1-6H3/t18-,19-,20-,22-/m0/s1
InChIKeyAQMOPOMONKPTRT-XWUOBKMESA-N
MW449.59 g/mol
LogP3.87
Rot. Bonds13

About (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 52919455) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
PubChem CID52919455
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C(=O)[C@@H](C[C@H](N)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
InChIInChI=1S/C25H39NO6/c1-15(2)18(13-20(26)22-14-19(16(3)4)25(28)32-22)24(27)17-8-9-21(30-6)23(12-17)31-11-7-10-29-5/h8-9,12,15-16,18-20,22H,7,10-11,13-14,26H2,1-6H3/t18-,19-,20-,22-/m0/s1
InChIKeyAQMOPOMONKPTRT-XWUOBKMESA-N
XLogP3.87
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate
CID 53233631
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)-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
(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 54012070
(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 58066022
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
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)-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
5-[1-azido-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
[(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
(2S)-6-bromo-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-propan-2-ylhex-4-en-1-one
CID 67410609
2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 59546447

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 52919455) is (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(C(=O)[C@@H](C[C@H](N)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.
What is the InChIKey of (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The InChIKey is AQMOPOMONKPTRT-XWUOBKMESA-N. The full InChI is InChI=1S/C25H39NO6/c1-15(2)18(13-20(26)22-14-19(16(3)4)25(28)32-22)24(27)17-8-9-21(30-6)23(12-17)31-11-7-10-29-5/h8-9,12,15-16,18-20,22H,7,10-11,13-14,26H2,1-6H3/t18-,19-,20-,22-/m0/s1.
What are the key properties of (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 449.59 g/mol, XLogP of 3.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 52919455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).