(2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

C37H47FN4O6 — CID 24861860

IUPAC(2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)C[C@@H](O)[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C37H47FN4O6/c1-25(39)37(44)42-22-33(43)36(27-8-10-30(11-9-27)48-31-13-15-41(21-31)29-6-3-5-28(38)20-29)35(23-42)47-24-26-7-12-34-32(19-26)40(16-18-46-34)14-4-17-45-2/h3,5-12,19-20,25,31,33,35-36,43H,4,13-18,21-24,39H2,1-2H3/t25-,31-,33+,35-,36-/m0/s1
InChIKeyAZAUCFCCHYLFRT-FUIRFGKASA-N
MW662.80 g/mol
LogP3.94
Rot. Bonds12

About (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (PubChem CID 24861860) has the molecular formula C37H47FN4O6 and a molecular weight of 662.80 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
PubChem CID24861860
Molecular FormulaC37H47FN4O6
Molecular Weight662.80 g/mol
Exact Mass662.35
IUPAC Name(2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)C[C@@H](O)[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C37H47FN4O6/c1-25(39)37(44)42-22-33(43)36(27-8-10-30(11-9-27)48-31-13-15-41(21-31)29-6-3-5-28(38)20-29)35(23-42)47-24-26-7-12-34-32(19-26)40(16-18-46-34)14-4-17-45-2/h3,5-12,19-20,25,31,33,35-36,43H,4,13-18,21-24,39H2,1-2H3/t25-,31-,33+,35-,36-/m0/s1
InChIKeyAZAUCFCCHYLFRT-FUIRFGKASA-N
XLogP3.94
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.80
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (CID 24861860) is (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)C[C@@H](O)[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21.
What is the InChIKey of (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?
The InChIKey is AZAUCFCCHYLFRT-FUIRFGKASA-N. The full InChI is InChI=1S/C37H47FN4O6/c1-25(39)37(44)42-22-33(43)36(27-8-10-30(11-9-27)48-31-13-15-41(21-31)29-6-3-5-28(38)20-29)35(23-42)47-24-26-7-12-34-32(19-26)40(16-18-46-34)14-4-17-45-2/h3,5-12,19-20,25,31,33,35-36,43H,4,13-18,21-24,39H2,1-2H3/t25-,31-,33+,35-,36-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?
(2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one has a molecular weight of 662.80 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24861860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).