N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide

C35H44N4O6S — CID 57345931

IUPACN-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIInChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1
InChIKeyXYJDOUBLYLOJJL-YNYOQIOBSA-N
MW648.83 g/mol
LogP3.90
Rot. Bonds9

About N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide

N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide (PubChem CID 57345931) has the molecular formula C35H44N4O6S and a molecular weight of 648.83 g/mol. Its IUPAC name is N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide
PubChem CID57345931
Molecular FormulaC35H44N4O6S
Molecular Weight648.83 g/mol
Exact Mass648.30
IUPAC NameN-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIInChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1
InChIKeyXYJDOUBLYLOJJL-YNYOQIOBSA-N
XLogP3.90
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.83
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide (CID 57345931) is N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1.
What is the InChIKey of N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide?
The InChIKey is XYJDOUBLYLOJJL-YNYOQIOBSA-N. The full InChI is InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1.
What are the key properties of N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide?
N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide has a molecular weight of 648.83 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 57345931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).