N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

C28H45F2N3O6 — CID 68622577

IUPACN-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCOCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(F)(F)C1CCOCC1)C(C)C
InChIInChI=1S/C28H45F2N3O6/c1-19(2)20(17-32-26(35)22-8-4-5-9-25(22)39-13-7-6-12-37-3)16-23(31)24(34)18-33-27(36)28(29,30)21-10-14-38-15-11-21/h4-5,8-9,19-21,23-24,34H,6-7,10-18,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,23+,24+/m1/s1
InChIKeyUBGQHZSLSHHKAP-QDSKXPNFSA-N
MW557.68 g/mol
LogP2.75
Rot. Bonds17

About N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68622577) has the molecular formula C28H45F2N3O6 and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
PubChem CID68622577
Molecular FormulaC28H45F2N3O6
Molecular Weight557.68 g/mol
Exact Mass557.33
IUPAC NameN-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCOCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(F)(F)C1CCOCC1)C(C)C
InChIInChI=1S/C28H45F2N3O6/c1-19(2)20(17-32-26(35)22-8-4-5-9-25(22)39-13-7-6-12-37-3)16-23(31)24(34)18-33-27(36)28(29,30)21-10-14-38-15-11-21/h4-5,8-9,19-21,23-24,34H,6-7,10-18,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,23+,24+/m1/s1
InChIKeyUBGQHZSLSHHKAP-QDSKXPNFSA-N
XLogP2.75
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The IUPAC name of N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (CID 68622577) is N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.
What is the SMILES notation for N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The canonical SMILES for N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(F)(F)C1CCOCC1)C(C)C.
What is the InChIKey of N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The InChIKey is UBGQHZSLSHHKAP-QDSKXPNFSA-N. The full InChI is InChI=1S/C28H45F2N3O6/c1-19(2)20(17-32-26(35)22-8-4-5-9-25(22)39-13-7-6-12-37-3)16-23(31)24(34)18-33-27(36)28(29,30)21-10-14-38-15-11-21/h4-5,8-9,19-21,23-24,34H,6-7,10-18,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,23+,24+/m1/s1.
What are the key properties of N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 557.68 g/mol, XLogP of 2.75, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-4-amino-6-[[2,2-difluoro-2-(oxan-4-yl)acetyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68622577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).