[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid

C30H40ClFN4O6S — CID 138540827

IUPAC[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC2CCCS(O)(O)N1C2)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C30H40ClFN4O6S/c1-35(29(38)39)27(30(13-15-42-16-14-30)20-7-9-21(31)10-8-20)28(37)34-26-6-2-5-25(32)24(26)12-11-23-18-33-22-4-3-17-43(40,41)36(23)19-22/h2,5-10,22-23,27,33,40-41H,3-4,11-19H2,1H3,(H,34,37)(H,38,39)/t22?,23-,27+/m0/s1
InChIKeyUXHUWDJWYVDYGN-ROHDMLMOSA-N
MW639.19 g/mol
LogP5.18
Rot. Bonds8

About [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid

[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid (PubChem CID 138540827) has the molecular formula C30H40ClFN4O6S and a molecular weight of 639.19 g/mol. Its IUPAC name is [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid
PubChem CID138540827
Molecular FormulaC30H40ClFN4O6S
Molecular Weight639.19 g/mol
Exact Mass638.23
IUPAC Name[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC2CCCS(O)(O)N1C2)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C30H40ClFN4O6S/c1-35(29(38)39)27(30(13-15-42-16-14-30)20-7-9-21(31)10-8-20)28(37)34-26-6-2-5-25(32)24(26)12-11-23-18-33-22-4-3-17-43(40,41)36(23)19-22/h2,5-10,22-23,27,33,40-41H,3-4,11-19H2,1H3,(H,34,37)(H,38,39)/t22?,23-,27+/m0/s1
InChIKeyUXHUWDJWYVDYGN-ROHDMLMOSA-N
XLogP5.18
TPSA134.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.19
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid (CID 138540827) is [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CNC2CCCS(O)(O)N1C2)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is UXHUWDJWYVDYGN-ROHDMLMOSA-N. The full InChI is InChI=1S/C30H40ClFN4O6S/c1-35(29(38)39)27(30(13-15-42-16-14-30)20-7-9-21(31)10-8-20)28(37)34-26-6-2-5-25(32)24(26)12-11-23-18-33-22-4-3-17-43(40,41)36(23)19-22/h2,5-10,22-23,27,33,40-41H,3-4,11-19H2,1H3,(H,34,37)(H,38,39)/t22?,23-,27+/m0/s1.
What are the key properties of [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid?
[(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 639.19 g/mol, XLogP of 5.18, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-chlorophenyl)oxan-4-yl]-2-[2-[2-[(9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 138540827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).