(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

C33H51FN4O6 — CID 25268364

IUPAC(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C)C(=O)NNc1ccc(F)cc1
InChIInChI=1S/C33H51FN4O6/c1-7-22(4)31(33(41)38-37-26-13-11-25(34)12-14-26)36-32(40)27(21(2)3)18-29(39)28(35)20-43-19-24-10-9-23(5)30(17-24)44-16-8-15-42-6/h9-14,17,21-22,27-29,31,37,39H,7-8,15-16,18-20,35H2,1-6H3,(H,36,40)(H,38,41)/t22-,27-,28-,29-,31-/m0/s1
InChIKeyUZWKLADLPGEGLV-GNRCSDHFSA-N
MW618.79 g/mol
LogP4.09
Rot. Bonds20

About (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (PubChem CID 25268364) has the molecular formula C33H51FN4O6 and a molecular weight of 618.79 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
PubChem CID25268364
Molecular FormulaC33H51FN4O6
Molecular Weight618.79 g/mol
Exact Mass618.38
IUPAC Name(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C)C(=O)NNc1ccc(F)cc1
InChIInChI=1S/C33H51FN4O6/c1-7-22(4)31(33(41)38-37-26-13-11-25(34)12-14-26)36-32(40)27(21(2)3)18-29(39)28(35)20-43-19-24-10-9-23(5)30(17-24)44-16-8-15-42-6/h9-14,17,21-22,27-29,31,37,39H,7-8,15-16,18-20,35H2,1-6H3,(H,36,40)(H,38,41)/t22-,27-,28-,29-,31-/m0/s1
InChIKeyUZWKLADLPGEGLV-GNRCSDHFSA-N
XLogP4.09
TPSA144.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.79
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-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-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (CID 25268364) is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C)C(=O)NNc1ccc(F)cc1.
What is the InChIKey of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?
The InChIKey is UZWKLADLPGEGLV-GNRCSDHFSA-N. The full InChI is InChI=1S/C33H51FN4O6/c1-7-22(4)31(33(41)38-37-26-13-11-25(34)12-14-26)36-32(40)27(21(2)3)18-29(39)28(35)20-43-19-24-10-9-23(5)30(17-24)44-16-8-15-42-6/h9-14,17,21-22,27-29,31,37,39H,7-8,15-16,18-20,35H2,1-6H3,(H,36,40)(H,38,41)/t22-,27-,28-,29-,31-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide has a molecular weight of 618.79 g/mol, XLogP of 4.09, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[2-(4-fluorophenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is sourced from PubChem (CID 25268364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).