(2S,3S)-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]-3-methylpentan-1-one

C40H53FN4O6 — CID 24861859

IUPAC(2S,3S)-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]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1C[C@@H](O)[C@H](c2ccc(O[C@H]3CCN(c4cccc(F)c4)C3)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)C1
InChIInChI=1S/C40H53FN4O6/c1-4-27(2)39(42)40(47)45-24-35(46)38(29-10-12-32(13-11-29)51-33-15-17-44(23-33)31-8-5-7-30(41)22-31)37(25-45)50-26-28-9-14-36-34(21-28)43(18-20-49-36)16-6-19-48-3/h5,7-14,21-22,27,33,35,37-39,46H,4,6,15-20,23-26,42H2,1-3H3/t27-,33-,35+,37-,38-,39-/m0/s1
InChIKeyAXGVPPGADKGDNH-UCKDJBGPSA-N
MW704.88 g/mol
LogP4.96
Rot. Bonds14

About (2S,3S)-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]-3-methylpentan-1-one

(2S,3S)-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]-3-methylpentan-1-one (PubChem CID 24861859) has the molecular formula C40H53FN4O6 and a molecular weight of 704.88 g/mol. Its IUPAC name is (2S,3S)-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]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-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]-3-methylpentan-1-one
PubChem CID24861859
Molecular FormulaC40H53FN4O6
Molecular Weight704.88 g/mol
Exact Mass704.39
IUPAC Name(2S,3S)-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]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1C[C@@H](O)[C@H](c2ccc(O[C@H]3CCN(c4cccc(F)c4)C3)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)C1
InChIInChI=1S/C40H53FN4O6/c1-4-27(2)39(42)40(47)45-24-35(46)38(29-10-12-32(13-11-29)51-33-15-17-44(23-33)31-8-5-7-30(41)22-31)37(25-45)50-26-28-9-14-36-34(21-28)43(18-20-49-36)16-6-19-48-3/h5,7-14,21-22,27,33,35,37-39,46H,4,6,15-20,23-26,42H2,1-3H3/t27-,33-,35+,37-,38-,39-/m0/s1
InChIKeyAXGVPPGADKGDNH-UCKDJBGPSA-N
XLogP4.96
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.88
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S)-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]-3-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-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]-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-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]-3-methylpentan-1-one (CID 24861859) is (2S,3S)-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]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-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]-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-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]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](O)[C@H](c2ccc(O[C@H]3CCN(c4cccc(F)c4)C3)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)C1.
What is the InChIKey of (2S,3S)-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]-3-methylpentan-1-one?
The InChIKey is AXGVPPGADKGDNH-UCKDJBGPSA-N. The full InChI is InChI=1S/C40H53FN4O6/c1-4-27(2)39(42)40(47)45-24-35(46)38(29-10-12-32(13-11-29)51-33-15-17-44(23-33)31-8-5-7-30(41)22-31)37(25-45)50-26-28-9-14-36-34(21-28)43(18-20-49-36)16-6-19-48-3/h5,7-14,21-22,27,33,35,37-39,46H,4,6,15-20,23-26,42H2,1-3H3/t27-,33-,35+,37-,38-,39-/m0/s1.
What are the key properties of (2S,3S)-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]-3-methylpentan-1-one?
(2S,3S)-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]-3-methylpentan-1-one has a molecular weight of 704.88 g/mol, XLogP of 4.96, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-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]-3-methylpentan-1-one is sourced from PubChem (CID 24861859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).