tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate

C39H48ClFN4O6S — CID 123532057

About tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate

tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate (PubChem CID 123532057) has the molecular formula C39H48ClFN4O6S and a molecular weight of 755.35 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate
• PubChem CID: 123532057
• Molecular Formula: C39H48ClFN4O6S
• Molecular Weight: 755.35 g/mol
• Exact Mass: 754.30
• IUPAC Name: tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2NC(=O)C(N)C(c2ccc(Cl)cc2)C2CCOCC2)N(S(=O)(=O)c2ccccc2)C2(CC2)C1
• InChI: InChI=1S/C39H48ClFN4O6S/c1-38(2,3)51-37(47)44-24-29(45(39(25-44)20-21-39)52(48,49)30-8-5-4-6-9-30)16-17-31-32(41)10-7-11-33(31)43-36(46)35(42)34(27-18-22-50-23-19-27)26-12-14-28(40)15-13-26/h4-15,27,29,34-35H,16-25,42H2,1-3H3,(H,43,46)
• InChIKey: MCLSPDKGGYJPDT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.35
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate?

The IUPAC name of tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate (CID 123532057) is tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate is CC(C)(C)OC(=O)N1CC(CCc2c(F)cccc2NC(=O)C(N)C(c2ccc(Cl)cc2)C2CCOCC2)N(S(=O)(=O)c2ccccc2)C2(CC2)C1.

What is the InChIKey of tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate?

The InChIKey is MCLSPDKGGYJPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClFN4O6S/c1-38(2,3)51-37(47)44-24-29(45(39(25-44)20-21-39)52(48,49)30-8-5-4-6-9-30)16-17-31-32(41)10-7-11-33(31)43-36(46)35(42)34(27-18-22-50-23-19-27)26-12-14-28(40)15-13-26/h4-15,27,29,34-35H,16-25,42H2,1-3H3,(H,43,46).

What are the key properties of tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate?

tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate has a molecular weight of 755.35 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-4,7-diazaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 123532057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).