(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide

C26H37FN2O5 — CID 71019492

IUPAC(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCOCCCOc1cc(COC[C@H](N)[C@@H](O)C[C@H](C(N)=O)C(C)C)ccc1-c1ccc(F)cc1
InChIInChI=1S/C26H37FN2O5/c1-17(2)22(26(29)31)14-24(30)23(28)16-33-15-18-5-10-21(19-6-8-20(27)9-7-19)25(13-18)34-12-4-11-32-3/h5-10,13,17,22-24,30H,4,11-12,14-16,28H2,1-3H3,(H2,29,31)/t22-,23-,24-/m0/s1
InChIKeyQRBIRCWRNLBUGM-HJOGWXRNSA-N
MW476.59 g/mol
LogP3.26
Rot. Bonds15

About (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 71019492) has the molecular formula C26H37FN2O5 and a molecular weight of 476.59 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID71019492
Molecular FormulaC26H37FN2O5
Molecular Weight476.59 g/mol
Exact Mass476.27
IUPAC Name(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCOCCCOc1cc(COC[C@H](N)[C@@H](O)C[C@H](C(N)=O)C(C)C)ccc1-c1ccc(F)cc1
InChIInChI=1S/C26H37FN2O5/c1-17(2)22(26(29)31)14-24(30)23(28)16-33-15-18-5-10-21(19-6-8-20(27)9-7-19)25(13-18)34-12-4-11-32-3/h5-10,13,17,22-24,30H,4,11-12,14-16,28H2,1-3H3,(H2,29,31)/t22-,23-,24-/m0/s1
InChIKeyQRBIRCWRNLBUGM-HJOGWXRNSA-N
XLogP3.26
TPSA117.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 68977730
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 71019514
5-amino-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69172594
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 145469396
(2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 71019490
N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide
CID 143795912
(2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 71019679
5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 69172068
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 25032565
(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469354
(2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide
CID 143053861
5-amino-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69172597

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (CID 71019492) is (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is COCCCOc1cc(COC[C@H](N)[C@@H](O)C[C@H](C(N)=O)C(C)C)ccc1-c1ccc(F)cc1.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is QRBIRCWRNLBUGM-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H37FN2O5/c1-17(2)22(26(29)31)14-24(30)23(28)16-33-15-18-5-10-21(19-6-8-20(27)9-7-19)25(13-18)34-12-4-11-32-3/h5-10,13,17,22-24,30H,4,11-12,14-16,28H2,1-3H3,(H2,29,31)/t22-,23-,24-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 476.59 g/mol, XLogP of 3.26, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 71019492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).