(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide

C32H49F2N3O5 — CID 25268366

IUPAC(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@@H](CNc1ccc(F)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(F)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C32H49F2N3O5/c1-6-22(4)29(18-36-25-11-9-24(33)10-12-25)37-32(39)26(21(2)3)17-30(38)28(35)20-41-19-23-8-13-27(34)31(16-23)42-15-7-14-40-5/h8-13,16,21-22,26,28-30,36,38H,6-7,14-15,17-20,35H2,1-5H3,(H,37,39)/t22-,26-,28-,29+,30-/m0/s1
InChIKeyRZTLTQDJCJGWND-ZVAYPMDUSA-N
MW593.76 g/mol
LogP4.89
Rot. Bonds20

About (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 25268366) has the molecular formula C32H49F2N3O5 and a molecular weight of 593.76 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID25268366
Molecular FormulaC32H49F2N3O5
Molecular Weight593.76 g/mol
Exact Mass593.36
IUPAC Name(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@@H](CNc1ccc(F)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(F)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C32H49F2N3O5/c1-6-22(4)29(18-36-25-11-9-24(33)10-12-25)37-32(39)26(21(2)3)17-30(38)28(35)20-41-19-23-8-13-27(34)31(16-23)42-15-7-14-40-5/h8-13,16,21-22,26,28-30,36,38H,6-7,14-15,17-20,35H2,1-5H3,(H,37,39)/t22-,26-,28-,29+,30-/m0/s1
InChIKeyRZTLTQDJCJGWND-ZVAYPMDUSA-N
XLogP4.89
TPSA115.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.76
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (CID 25268366) is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is CC[C@H](C)[C@@H](CNc1ccc(F)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(F)c(OCCCOC)c1)C(C)C.
What is the InChIKey of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is RZTLTQDJCJGWND-ZVAYPMDUSA-N. The full InChI is InChI=1S/C32H49F2N3O5/c1-6-22(4)29(18-36-25-11-9-24(33)10-12-25)37-32(39)26(21(2)3)17-30(38)28(35)20-41-19-23-8-13-27(34)31(16-23)42-15-7-14-40-5/h8-13,16,21-22,26,28-30,36,38H,6-7,14-15,17-20,35H2,1-5H3,(H,37,39)/t22-,26-,28-,29+,30-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 593.76 g/mol, XLogP of 4.89, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 25268366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).