(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

C27H45NO6 — CID 54012070

IUPAC(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OCCCO
InChIInChI=1S/C27H45NO6/c1-18(2)21(16-23(28)25-17-22(19(3)4)27(30)34-25)14-20-8-9-24(32-12-6-10-29)26(15-20)33-13-7-11-31-5/h8-9,15,18-19,21-23,25,29H,6-7,10-14,16-17,28H2,1-5H3/t21-,22-,23-,25-/m0/s1
InChIKeyKTBBHOWELPZFEZ-LCXINAFSSA-N
MW479.66 g/mol
LogP3.98
Rot. Bonds16

About (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 54012070) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
PubChem CID54012070
Molecular FormulaC27H45NO6
Molecular Weight479.66 g/mol
Exact Mass479.32
IUPAC Name(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OCCCO
InChIInChI=1S/C27H45NO6/c1-18(2)21(16-23(28)25-17-22(19(3)4)27(30)34-25)14-20-8-9-24(32-12-6-10-29)26(15-20)33-13-7-11-31-5/h8-9,15,18-19,21-23,25,29H,6-7,10-14,16-17,28H2,1-5H3/t21-,22-,23-,25-/m0/s1
InChIKeyKTBBHOWELPZFEZ-LCXINAFSSA-N
XLogP3.98
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one 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

(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 58066022
(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 142658407
5-[1-azido-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
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
(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 52919455
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
(3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one
CID 67705910
5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 69172068
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
CID 143053799
(2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride
CID 68591217
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one
CID 68575971

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (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) is (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OCCCO.
What is the InChIKey of (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The InChIKey is KTBBHOWELPZFEZ-LCXINAFSSA-N. The full InChI is InChI=1S/C27H45NO6/c1-18(2)21(16-23(28)25-17-22(19(3)4)27(30)34-25)14-20-8-9-24(32-12-6-10-29)26(15-20)33-13-7-11-31-5/h8-9,15,18-19,21-23,25,29H,6-7,10-14,16-17,28H2,1-5H3/t21-,22-,23-,25-/m0/s1.
What are the key properties of (3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 479.66 g/mol, XLogP of 3.98, 16 rotatable bonds, 2 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-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 54012070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).