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

C38H53ClFN3O5 — CID 25268723

IUPAC(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@@H](CNc1ccc(Cl)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C38H53ClFN3O5/c1-6-26(4)35(22-42-31-15-11-29(39)12-16-31)43-38(45)33(25(2)3)21-36(44)34(41)24-47-23-27-8-17-32(28-9-13-30(40)14-10-28)37(20-27)48-19-7-18-46-5/h8-17,20,25-26,33-36,42,44H,6-7,18-19,21-24,41H2,1-5H3,(H,43,45)/t26-,33-,34-,35+,36-/m0/s1
InChIKeySWIHFAHYDSGLPR-PGWVRULESA-N
MW686.31 g/mol
LogP7.07
Rot. Bonds21

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

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 25268723) has the molecular formula C38H53ClFN3O5 and a molecular weight of 686.31 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-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-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID25268723
Molecular FormulaC38H53ClFN3O5
Molecular Weight686.31 g/mol
Exact Mass685.37
IUPAC Name(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@@H](CNc1ccc(Cl)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C38H53ClFN3O5/c1-6-26(4)35(22-42-31-15-11-29(39)12-16-31)43-38(45)33(25(2)3)21-36(44)34(41)24-47-23-27-8-17-32(28-9-13-30(40)14-10-28)37(20-27)48-19-7-18-46-5/h8-17,20,25-26,33-36,42,44H,6-7,18-19,21-24,41H2,1-5H3,(H,43,45)/t26-,33-,34-,35+,36-/m0/s1
InChIKeySWIHFAHYDSGLPR-PGWVRULESA-N
XLogP7.07
TPSA115.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.31
LogP ≤ 57.07
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-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-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-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-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-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (CID 25268723) is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-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-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-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-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is CC[C@H](C)[C@@H](CNc1ccc(Cl)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C.
What is the InChIKey of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is SWIHFAHYDSGLPR-PGWVRULESA-N. The full InChI is InChI=1S/C38H53ClFN3O5/c1-6-26(4)35(22-42-31-15-11-29(39)12-16-31)43-38(45)33(25(2)3)21-36(44)34(41)24-47-23-27-8-17-32(28-9-13-30(40)14-10-28)37(20-27)48-19-7-18-46-5/h8-17,20,25-26,33-36,42,44H,6-7,18-19,21-24,41H2,1-5H3,(H,43,45)/t26-,33-,34-,35+,36-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 686.31 g/mol, XLogP of 7.07, 21 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-chloroanilino)-3-methylpentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 25268723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).